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Crystal structure of nicarbazin, (C13H10N4O5)(C6H8N2O) Power Diffr. (IF 0.5) Pub Date : 2024-03-18 James A. Kaduk, A. Dosen, Thomas N. Blanton
The crystal structure of nicarbazin has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nicarbazin is a co-crystal of 4,4′-dinitrocarbanilide (DNC) and 2-hydroxy-4,6-dimethylpyrimidine (HDP) molecules. Nicarbazin crystallizes in space group P-1 (#2) with a = 6.90659(8), b = 12.0794(4), c = 13.5040(7) Å, α = 115.5709(11)
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Determination of two structures of the solvent 3-hydroxypropionitrile crystallized at low temperatures Power Diffr. (IF 0.5) Pub Date : 2024-03-01 Pamela S. Whitfield, Zouina Karkar, Yaser Abu-Lebdeh
The title compound, 3-hydroxypropionitrile, was crystallized repeatedly in situ inside a quartz capillary using a liquid nitrogen cryostream. The X-ray powder diffraction patterns obtained indicated the presence of two distinct crystalline phases. The cleanest datasets for each of the phases were used to solve the crystal structures via simulated annealing, followed by refinement and optimization via
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Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN)4] Power Diffr. (IF 0.5) Pub Date : 2024-02-29 W. Wong-Ng, J. Culp, J.A. Kaduk, Y.S. Chen, S. Lapidus
The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN)4] (or known as Ni-BpyNH2) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å3, and Z = 8. Ni-BpyNH2 forms a 3-D network, with a 2-D Ni(CN)4
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Crystal structure of indacaterol hydrogen maleate (C24H29N2O3)(HC4H2O4) Power Diffr. (IF 0.5) Pub Date : 2024-02-29 James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton
The crystal structure of indacaterol hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Indacaterol hydrogen maleate crystallizes in space group P-1 (#24) with a = 8.86616(9), b = 9.75866(21), c = 16.67848(36) Å, α = 102.6301(10), β = 94.1736(6), γ = 113.2644(2)°, V = 1273.095(7) Å3, and Z = 2 at 295 K. The
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Crystal structure of ractopamine hydrochloride, C18H24NO3Cl Power Diffr. (IF 0.5) Pub Date : 2024-02-29 Colin W. Scherry, Nicholas C. Boaz, James A. Kaduk, Anja Dosen, Thomas N. Blanton
The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space group Pbca (#61) with a = 38.5871(49), b = 10.7691(3), c = 8.4003(2) Å, V = 3490.75(41) Å3, and Z = 8. The ractopamine cation contains two chiral centers, and the sample
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Proposed crystal structure of carbadox, C11H10N4O4 Power Diffr. (IF 0.5) Pub Date : 2024-02-29 James A. Kaduk, Anja Dosen, Thomas N. Blanton
A model for the crystal structure of carbadox has been generated and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Carbadox crystallizes in space group P21 (#4) with a = 13.8155(3), b = 21.4662(1), c = 16.3297(3) Å, β = 110.0931(7)°, V = 4548.10(3) Å3, and Z = 16. The crystal structure is characterized by approximately parallel stacking
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Simple preparation of specimens for X-ray powder diffraction analysis of radioactive materials: an illustrative example on irradiated granite Power Diffr. (IF 0.5) Pub Date : 2024-02-29 Claudia Aparicio, Vít Rosnecký, Patricie Halodová
Materials in a high radioactive environment undergo structural changes. X-ray diffraction (XRD) is commonly used to study the micro-structural changes of such materials. Therefore, a safe procedure is required for the preparation of specimens. In this paper, a simple methodology for the preparation of radioactive powder specimens to be analyzed in a non-nuclearized laboratory diffractometer is presented
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Crystal structure of anthraquinone-2-carboxylic acid, C15H8O4 Power Diffr. (IF 0.5) Pub Date : 2024-02-19 Tawnee M. Ens, James A. Kaduk, Anja Dosen, Thomas N. Blanton
The crystal structure of anthraquinone-2-carboxylic acid has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Anthraquinone-2-carboxylic acid crystallizes in space group P-1 (#2) with a = 3.7942(2), b = 13.266(5), c = 22.835(15) Å, α = 73.355(30), β = 89.486(6), γ = 86.061(1)°, V = 1098.50(7) Å3, and Z = 4. The crystal
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Experimental electron density distribution of KZnB3O6 constructed by maximum-entropy method Power Diffr. (IF 0.5) Pub Date : 2024-02-08 Qi Li, Yi Huang, Yanfang Lou, Munan Hao, Shifeng Jin
The dynamic charge density of KZnB3O6, which contains edge-sharing BO4 units, has been characterized using laboratory and synchrotron X-ray diffraction techniques. The experimental electron density distribution (EDD) was constructed using the maximum-entropy method (MEM) from single crystal diffraction data obtained at 81 and 298 K. Additionally, MEM-based pattern fitting (MPF) method was employed
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Adsorption of Ar into zeolite Al-MFI (NH4) Power Diffr. (IF 0.5) Pub Date : 2024-02-08 Colin W. Scherry, James A. Kaduk, Winnie Wong-Ng, Huong Giang T. Nguyen
The crystal structure of anhydrous Al-MFI (NH4) containing adsorbed Ar has been determined and refined using synchrotron X-ray powder diffraction data taken at 90 K, and optimized using density functional theory techniques. Six highly occupied Ar sites almost completely fill the pore volume of the zeolite. Changing the gas flow from Ar to He at 90 K decreases the Ar occupancies of all six sites, but
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X-ray powder diffraction data for three new compounds obtained as a result of CO2 capture Power Diffr. (IF 0.5) Pub Date : 2023-11-23 Klaudia Nowakowska, Wiesław Łasocha
The field of research related to CO2 capture is significant and really attractive for sustainable green chemistry. Focusing attention on this topic in our research led to obtaining new compounds based on diamines. As a result of the syntheses carried out using aqueous solutions of diamines exposed to the slow action of carbon dioxide from the air, three new monocarbamates were obtained. X-ray powder
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Crystal structure of calcium L-5-methyltetrahydrofolate trihydrate type I, C20H23N7O6Ca(H2O)3 Power Diffr. (IF 0.5) Pub Date : 2023-11-13 James A. Kaduk, Nilan V. Patel, Joseph T. Golab
The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Calcium levomefolate trihydrate crystallizes in space group P212121 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å3, and Z = 4. The structure is characterized by alternating
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Crystal structure and X-ray powder diffraction data for Lumateperone tosylate Power Diffr. (IF 0.5) Pub Date : 2023-10-27 Jiyong Liu, Dier Shi, Shuna Liu, Xiurong Hu
X-ray powder diffraction data, unit-cell parameters, and space group for the Lumateperone tosylate, C24H29FN3O⋅C7H7O3S, are reported [a = 15.5848(10) Å, b = 6.0700(4) Å, c = 31.3201(14) Å, β = 96.544(5)°, V = 2943.58 Å3, Z = 4, and space group C2]. In each case, all measured lines were indexed and were consistent with the corresponding space group. The single-crystal data of Lumateperone tosylate is
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Synthesis, powder diffraction pattern, crystal structure determination of the pharmaceutical co-crystal of levetiracetam and 3,5-dinitrosalicylic acid Power Diffr. (IF 0.5) Pub Date : 2023-10-16 Lingling Shi, Zhengguo Chen, Hany Kafafy, Zhaoxia Zhang, Guocheng Zhu, Juming Yao, Guoqing Zhang
(S)-α-Ethyl-2-oxo-1-pyrrolidineacetamide (trade name levetiracetam), a derivative of piracetam, is used clinically as an add-on treatment for partial-onset seizures. In this study, we report the solid-state structure of a new drug co-crystal produced from levetiracetam and 3,5-dinitrosalicylic acid through cooling crystallization. This compound was further characterized by infrared spectroscopy, powder
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Synthesis and crystal structure of layered molybdate NH4Co2OH(MoO4)2⋅H2O Power Diffr. (IF 0.5) Pub Date : 2023-09-28 Paweł Adamski, Aleksander Albrecht, Dariusz Moszyński
A new compound NH4Co2OH(MoO4)2⋅H2O was prepared by precipitation of aqueous solutions of cobalt nitrate and ammonium heptamolybdate at pH = 7.5. The crystal structure was identified by X-ray powder diffraction (XRPD) and Rietveld refinement as a known polymorph of layered molybdates (Φy) with general formula AT2OH(MoO4)2⋅H2O (A = NH4+, Na+, K+ and T = Zn2+, Co2+, Cu2+, Ni2+) and refined from a model
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Crystal structure of danofloxacin mesylate (C19H21FN3O3)(CH3O3S) Power Diffr. (IF 0.5) Pub Date : 2023-08-10 Tawnee M. Ens, James A. Kaduk, Anja Dosen, Thomas N. Blanton
The crystal structure of danofloxacin mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Danofloxacin mesylate crystallizes in space group P1 (#1) with a = 6.77474(8), b = 12.4973(4), c = 12.82826(28) Å, α = 84.8709(29), β = 87.7501(10), γ = 74.9916(4)°, V = 1044.723(11) Å3, and Z = 2. The protonation of the
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A new polymorphic form of Na2SeO3·5H2O: structure determination from X-ray laboratory powder diffraction Power Diffr. (IF 0.5) Pub Date : 2023-08-03 Gwilherm Nénert
A new polymorphic form of sodium selenite pentahydrate is reported in this contribution. We determined its crystal structure from laboratory powder diffraction data recorded at room temperature. It crystallizes in the monoclinic system P21/n with Z = 4. The lattice parameters are a = 15.01473(16) Å, b = 7.03125(7) Å, c = 8.13336(10) Å, β = 98.4458(10)°, and V = 849.345(16) Å3. The crystal structure
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Synchrotron powder diffraction data for some smectite clay mineral standards Power Diffr. (IF 0.5) Pub Date : 2023-07-24 Joel W. Reid
Synchrotron powder diffraction data is presented for a series of relatively phase-pure smectite clay mineral standards obtained from the Clay Minerals Society. Rietveld refinement using a model for turbostratic disorder was performed to estimate the lattice parameters and mineral impurities in the smectite standards. Bragg reflection lists and raw data have been provided for inclusion in the Powder
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Crystal structure and X-ray powder diffraction data of barium copper iodate Ba2Cu(IO3)6 Power Diffr. (IF 0.5) Pub Date : 2023-07-20 Xiang Xu, Chongxin Liu, Kang Wu, Hongxiang Chen
X-ray powder diffraction data, unit-cell parameters, and space group for the barium copper iodate, Ba2Cu(IO3)6, are reported [a = 7.48540(15) Å, b = 7.51753(19) Å, c = 7.64259(17) Å, α = 98.8823(7)°, β = 95.0749(7)°, γ = 97.6297(7)°, V = 418.528(9) Å3, Z = 1, and space group P$\bar{1}$]. All measured lines are indexed and are consistent with the corresponding space group. The single-crystal diffraction
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Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione Power Diffr. (IF 0.5) Pub Date : 2023-06-07 Anastasia Gorodnova, Vladimir N. Ivanov, Alexander V. Kurkin, Artem Dmitrienko
The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into
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Crystal structure of meglumine diatrizoate, (C7H18NO5)(C11H8I3N2O4) Power Diffr. (IF 0.5) Pub Date : 2023-06-06 Tawnee M. Ens, James A. Kaduk, Anya Vieira Dosen, Thomas N. Blanton
The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Meglumine diatrizoate crystallizes in space group P21 (#4) with a = 10.74697(4), b = 6.49364(2), c = 18.52774(7) Å, β = 90.2263(3), V = 1292.985(5) Å3, and Z = 2. Two different crystal structures, which yielded essentially
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Powder X-ray diffraction intensities of corundum calculated by conventional and density functional theory methods and extracted by deconvolutional treatment on experimental data Power Diffr. (IF 0.5) Pub Date : 2023-06-05 Takashi Ida
Least-squares analysis on the diffraction intensity values certified for NIST SRM676a and SRM1976c α-Al2O3 (corundum) have shown that the intensities of SRM1976c can be simulated by the March-Dollase preferred orientation model along the (001)-direction. Diffraction intensities of randomly oriented corundum crystallites have been calculated from electron density data obtained by conventional and density
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Challenges of quantitative phase analysis of iron and steel slags: a look at sample complexity Power Diffr. (IF 0.5) Pub Date : 2023-05-26 Jessica E. Lyza, Timothy G. Fawcett, Sarah N. Page, Kelly L. Cook
Quantitative phase analysis (QPA) of slags is complex due to the natural richness of phases and variability in sample composition. The number of phases frequently exceeds 10, with certain slag types (EAF, BOF, blends, stainless) having extreme peak overlap, making identification difficult. Another convolution arises from the variable crystallite sizes of phases found in slag, as well as the mixture
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Quantitative phase analysis of commercial ammonium phosphates by PXRD for application in biological systems Power Diffr. (IF 0.5) Pub Date : 2023-05-18 Fabio F. Ferreira, Aline P. C. Pereira, Ianny B. Reis, Bianca R. S. Sasaki, Wagner J. Fávaro, Nelson Durán
Although being an old concern, phosphate analysis is still a tremendous challenge. While many different experimental techniques are found in the literature, very few use powder X-ray diffraction (PXRD) patterns for quantitative phase analysis of different phosphate types. Our measurements performed in four commercial samples of diammonium hydrogen phosphate ((NH4)2HPO4) (DAP) show the existence of
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Evaluating the pressure dependence of PZT structures using a virtual reality environment Power Diffr. (IF 0.5) Pub Date : 2023-05-16 Mark A. Rodriguez, John Krukar, Nichole R. Valdez, James Z. Harris, Kathryn A. Perkins, Christopher DiAntonio, Pin Yang
Pb–Zr–Ti–O (PZT) perovskites span a large solid-solution range and have found widespread use due to their piezoelectric and ferroelectric properties that also span a large range. Crystal structure analysis via Rietveld refinement facilitates materials analysis via the extraction of the structural parameters. These parameters, often obtained as a function of an additional dimension (e.g., pressure)
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Experimental synthesis and crystal structure refinement of a new ternary intermetallic compound Al3GaCu9 Power Diffr. (IF 0.5) Pub Date : 2023-05-16 Liuqing Liang, Weijun Li, Meiwen Lu, Sheng Li, Degui Li, Bin Gu
A new ternary intermetallic compound Al3GaCu9 was synthesized experimentally. A high-quality powder diffraction pattern of the compound was collected by an X-ray diffractometer, and its crystal structure was determined using the Rietveld refinement method. Results show that the compound has a cubic cell with the Al4Cu9 structure type (space group $P\bar{4}3m$ and Pearson symbol cP52). The lattice parameter
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X-ray powder diffraction data for ESP15228, C19H34O5, a bempedoic acid metabolite Power Diffr. (IF 0.5) Pub Date : 2023-04-28 Massimo Zampieri, Guseppe Barreca, Norberto Masciocchi
X-ray powder diffraction data, including unit cell parameters and space group assignment, for the ESP15228 species of C19H34O5 formula, are here reported [a = 6.0434(6), b = 12.2543(6), c = 14.0285(8) Å, α = 86.584(3), β = 85.707(10), γ = 78.801(5)°, V = 1015.2(1) Å3, Z = 2, ρcalc = 1.152 g cm−3, and space group P-1]. All measured lines were indexed and no detectable impurities were observed.
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Crystal structure of butenafine hydrochloride, C23H28NCl Power Diffr. (IF 0.5) Pub Date : 2023-04-20 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of butenafine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Butenafine hydrochloride crystallizes in space group P21 (#4) with a = 13.94807(5), b = 9.10722(2), c = 16.46676(6) Å, β = 93.9663(5)°, V = 2086.733(8) Å3, and Z = 4. Butenafine hydrochloride occurs as a racemic co-crystal
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Exploring structural database use in crystallography: a workshop series of the U.S. National Committee for Crystallography Power Diffr. (IF 0.5) Pub Date : 2023-04-05 Ana Ferreras, Mitchell D. Miller
The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine provided an online workshop series for researchers on the use, development, and maintenance of crystallographic and structural databases in the Spring of 2022. Encompassing macromolecular, small molecule, and powder diffraction information, the series included 11 modules each meeting
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Crystal structure of encorafenib, C22H27ClFN7O4S Power Diffr. (IF 0.5) Pub Date : 2023-04-03 James A. Kaduk, Anja Vieira Dosen, Thomas N. Blanton
The crystal structure of encorafenib, C22H27ClFN7O4S, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Encorafenib crystallizes in space group P21 (#4) with a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å3, and Z = 4. The crystal structure consists of alternating layers of
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Measurement of coating thickness with X-ray diffraction Power Diffr. (IF 0.5) Pub Date : 2023-04-03 M. Witte
X-ray fluorescence (XRF) is frequently used to measure layer thickness in the micrometer range. But also X-ray diffraction (XRD) can be used in a comparable way and offers the benefit to differentiate coating layers by their crystal structure. Thus, the thickness of different oxide layers of the same element can be determined, e.g., FeO, Fe3O4, and Fe2O3 on Fe-substrate. An approach for such measurement
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Low-temperature crystal structures of the solvent dimethyl carbonate Power Diffr. (IF 0.5) Pub Date : 2023-03-22 Pamela S. Whitfield
Dimethyl carbonate (DMC) is an important industrial solvent but is additionally a common component of liquid lithium-ion battery electrolytes. Pure DMC has a melting point of 277 K, so encountering solidification under outdoor climatic conditions is very likely in many locations around the globe. Even eutectic, ethylene carbonate:dimethyl carbonate commercial LiPF6 salt electrolyte formulations can
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Experimental evidence concerning the significant information depth of X-ray diffraction (XRD) in the Bragg-Brentano configuration Power Diffr. (IF 0.5) Pub Date : 2023-02-20 Wolfgang Wisniewski, Cécile Genevois, Emmanuel Veron, Mathieu Allix
X-ray diffraction in the Bragg-Brentano configuration (“XRD”) is a very established method. However, experimental evidence concerning its significant information depth, i.e. microstructure components from which maximum depth can affect the information evaluated from the acquired diffraction pattern, are scarce in the scientific literature. This depth is relevant to all XRD measurements performed on
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Synthesis and X-ray diffraction data of dichloro-dioxido-(4,4′-dimethyl-2,2′-bipyridyl) molybdenum (VI) Power Diffr. (IF 0.5) Pub Date : 2023-02-20 Jose L. Pinto, Hernando Camargo, Nelson J. Castellanos
The dichloro-dioxide-(4,4′-dimethyl-2,2′-bipyridyl)-molybdenum (VI) complex was prepared from molybdenum(VI)-dichloride-dioxide and 4,4′-dimethyl-2,2′-bipyridyl in CH2Cl2 obtaining a clear green solution. The molybdenum complex was precipitated using ethyl ether, separated by filtration and the light green solid washed with ethyl ether. The XRPD pattern for the new compound showed that the crystalline
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Crystal structure of besifloxacin hydrochloride, C19H22ClFN3O3Cl Power Diffr. (IF 0.5) Pub Date : 2023-01-27 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of besifloxacin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Besifloxacin hydrochloride crystallizes in space group P1 (#1) with a = 5.36596(8), b = 10.3234(4), c = 17.9673(14) Å, α = 98.122(5), β = 92.9395(9), γ = 96.1135(3)°, V = 977.483(13) Å3, and Z = 2. The crystal structure
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Crystal structure of oxfendazole, C15H13N3O3S Power Diffr. (IF 0.5) Pub Date : 2023-01-27 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of oxfendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxfendazole crystallizes in space group P21/c (#14) with a = 18.87326(26), b = 10.40333(5), c = 7.25089(5) Å, β = 91.4688(10)° V = 1423.206(10) Å3, and Z = 4. The crystal structure consists of stacks of the planar portions of the
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Crystal structure and X-ray powder diffraction data for ruxolitinib Power Diffr. (IF 0.5) Pub Date : 2023-01-23 Chunguang Dai, Yuanjiang Pan, Xiurong Hu
X-ray powder diffraction data, unit-cell parameters, and space group for ruxolitinib are reported [a = 8.7211(5) Å, b = 19.6157(15) Å, c = 18.9645(10) Å, β = 90.903(6)°, unit-cell volume V = 3243.85 Å3, Z = 8, and space group P21]. All measured lines were indexed and are consistent with the corresponding space group. No detectable impurities were observed. The single-crystal data of ruxolitinib are
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Powder diffraction data of the Al0.931Ni1.069Sc5 compound Power Diffr. (IF 0.5) Pub Date : 2023-01-23 Weijing Zeng, Huashan Liu
A new ternary compound Al0.931Ni1.069Sc5 has been synthesized and studied by means of the X-ray powder diffraction technique. Al0.931Ni1.069Sc5 crystallizes in the hexagonal crystal system with the Al5Co2 structure type, space group P63/mmc, with a = 8.8287(3) Å, c = 8.6959(4) Å, Z = 4 and V = 587.00 Å3, ρcalc = 3.538 g/cm3.
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Structural analysis of Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 ceramics Power Diffr. (IF 0.5) Pub Date : 2023-01-20 G. Murugesan, Nandhan K. R., N. Maruthi, A. Muthuraja, Saraswathi Bhaskar, M. Manigandan
Polycrystalline Ba0.8Sr0.2Ti0.6Zr0.3Mn0.1O3 was synthesized by solid-state reaction at 1600°C. The single phase formation of the compound without any impurities was confirmed by the X-ray diffraction technique. The prepared compound crystallized to a cubic structure with a space group of Pm-3m and the refined lattice parameters were a = b = c = 4.0253 Ǻ, α = β = γ = 90°. Rietveld refinement was carried
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Crystal structure of elvitegravir Form II, C23H23ClFNO5 Power Diffr. (IF 0.5) Pub Date : 2023-01-19 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P21 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å3, and Z = 4. The crystal structure consists of alternating layers of
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Crystal structure of deracoxib, C17H14F3N3O3S Power Diffr. (IF 0.5) Pub Date : 2023-01-09 James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å3, and Z = 8. The molecules stack in layers parallel to the ab-plane. N–H⋯O hydrogen bonds link the molecules
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Crystal structure of oxibendazole, C12H15N3O3 Power Diffr. (IF 0.5) Pub Date : 2023-01-09 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å3, and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules
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Crystal structure of toceranib, C22H25FN4O2 Power Diffr. (IF 0.5) Pub Date : 2023-01-09 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of toceranib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Toceranib crystallizes in space group P21/c (#14) with a = 10.6899(6), b = 24.5134(4), c = 7.8747(4) Å, β = 107.7737(13)°, V = 1965.04(3) Å3, and Z = 4. The crystal structure consists of stacks of approximately planar molecules, with
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Crystal structure of vismodegib, C19H14Cl2N2O3S Power Diffr. (IF 0.5) Pub Date : 2022-11-08 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel
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Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br Power Diffr. (IF 0.5) Pub Date : 2022-11-04 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P21 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å3, and Z = 4. The crystal structure consists of
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Comparative study of the isothermal solid-state reaction systems of kaolinite–Na2CO3 and kaolinite–quartz–Na2CO3 for coal gangue activation Power Diffr. (IF 0.5) Pub Date : 2022-10-26 Kezhou Yan, Yaru Guo, Yuanyuan Zhang, Yanxia Guo, Fangqin Cheng
A clear understanding of the solid-state reaction of kaolinite (Kln), quartz (Qtz), and sodium carbonate (Na2CO3) is of great significance for the process optimization of coal gangue calcined with Na2CO3. In this work, a comparative study of the isothermal solid-state reaction systems of Kln–Na2CO3 and Kln–Qtz–Na2CO3 was performed by means of X-ray diffraction (XRD), scanning electron microscope, and
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ePCCr: an online conference organized jointly with the African Light Source and the African Physical Society Power Diffr. (IF 0.5) Pub Date : 2022-10-03 Susan A. Bourne
The first Pan-African Conference on Crystallography, PCCr1, was held in Dschang, Cameroon in 2016. This highly successful meeting attracted 192 participants from 32 countries, including 20 African countries. PCCr2 followed in 2019, with over 200 participants from 35 countries. This was a joint meeting with AfLS and was hosted in Accra, Ghana. PPCCr3 was scheduled to take place in Nairobi, Kenya in
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Crystal structure of diclazuril, C17H9Cl3N4O2 Power Diffr. (IF 0.5) Pub Date : 2022-10-03 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P21/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å3, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane
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Crystal structure of haloxon, C14H14Cl3O6P Power Diffr. (IF 0.5) Pub Date : 2022-10-03 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of haloxon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Haloxon crystallizes in space group P21/n (#14) with a = 19.60382(6), b = 10.05473(3), c = 8.73591(2) Å, β = 92.6617(2)°, V = 1720.088(11) Å3, and Z = 4. The structure consists of discrete molecules. The mean planes of the fused ring
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Crystal structure of imepitoin, C13H14ClN3O2 Power Diffr. (IF 0.5) Pub Date : 2022-10-03 James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the
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Crystal structure of ponazuril, C18H14F3N3O6S Power Diffr. (IF 0.5) Pub Date : 2022-10-03 James A. Kaduk, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of ponazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ponazuril crystallizes in space group P21/c (#14) with a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°, V = 1969.152(12) Å3, and Z = 4. N–H⋯O hydrogen bonds link the molecules into chains along the a-axis, with
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Crystal structure of nequinate, C22H23NO4 Power Diffr. (IF 0.5) Pub Date : 2022-09-19 James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P21/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) Å, β = 99.3314(5)°, V = 1918.352(13) Å3, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar
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Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, and Hirshfeld surface analysis of (S)-dapoxetine hydrochloride Power Diffr. (IF 0.5) Pub Date : 2022-09-13 Analio J. Dugarte-Dugarte, Robert A. Toro, Jacco van de Streek, José Antonio Henao, Graciela Díaz de Delgado, José Miguel Delgado
The previously unreported crystal structure of (S)-Dapoxetine hydrochloride (DAPHCl), the only active pharmaceutical ingredient specially developed for the treatment of premature ejaculation in men, has been determined from laboratory X-ray powder diffraction data with DASH and refined by the Rietveld method with TOPAS-Academic. The structure was evaluated and optimized by dispersion-corrected DFT
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Crystal structure of aminopentamide hydrogen sulfate, (C19H25N2O)(HSO4) Power Diffr. (IF 0.5) Pub Date : 2022-09-09 James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P21/c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å3, and Z = 4. The structure consists of layers parallel
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Powder X-ray diffraction of altrenogest, C21H26O2 Power Diffr. (IF 0.5) Pub Date : 2022-09-09 James A. Kaduk, Amy M. Gindhart, Stacy Gates-Rector, Thomas N. Blanton
The crystal structure of altrenogest has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Altrenogest crystallizes in space group P212121 (#19) with a = 7.286 916(16), b = 10.580 333(19), c = 22.266 08(7) Å, V = 1716.671(6) Å3, and Z = 4 at 295 K. Thermal expansion between 113 and 295 K is anisotropic. An O–H⋯O hydrogen bond
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Crystal structure of alfuzosin hydrochloride, C19H28N5O4Cl Power Diffr. (IF 0.5) Pub Date : 2022-08-31 James A. Kaduk
The crystal structure of anhydrous alfuzosin hydrochloride has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory techniques. Anhydrous alfuzosin hydrochloride crystallizes in space group P-1 with a = 9.3214(16), b = 9.3997(29), c = 12.6172(64) Å, α = 107.993(11), β = 100.386(9), γ = 90.229(6)°, V = 1032.1(10) Å3, and Z = 2 at ambient
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Crystal morphology prediction and experimental verification of venlafaxine hydrochloride Power Diffr. (IF 0.5) Pub Date : 2022-08-30 Chenjing Liang, Jianghai Zhuang, Chenghan Zhuang, Zhaoxia Zhang, Guanglie Lv, Guoqing Zhang
This paper aims to explore the influence of solvent effects on the crystal habit of venlafaxine hydrochloride using the modified attachment energy (MAE) model by molecular dynamics (MD) simulation. Solvent effects were investigated based on the different morphologies of venlafaxine hydrochloride acquired by simulation and experimental technology from the solvents of isopropanol, dimethyl sulfoxide
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Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat Power Diffr. (IF 0.5) Pub Date : 2022-08-30 Dier Shi, Jiyong Liu, Xiurong Hu
X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C13H8N6, are reported [a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å3, Z = 4, and space group P21/c]. The topiroxostat monohydrate, C13H8N6·H2O, crystallized in a triclinic system and unit-cell parameters are also reported [a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5)
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Texture and strain analysis of tungsten films via Tilt-A-Whirl methodology Power Diffr. (IF 0.5) Pub Date : 2022-08-01 Mark A. Rodriguez, Jamin Pillars, Nichole R. Valdez, James J. M. Griego, Matthew V. Gallegos, John A. Krukar, Andrew Polonsky, Steven L. Wolfley
Tungsten (W) films have many applications in the semiconducting industry for sensor technology. Deposition conditions can significantly impact the resulting W films in terms of the phases present (α-BCC or β-A12), microstructural grain orientation (texture), and residual strain. Tilt-A-Whirl methodology has been employed for the evaluation of a W film showing both texture and residual strain. Sin2(ψ)
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Inverse pole figure of CVD coatings of metal cutting tools using an XRD Bragg Brentano geometry Power Diffr. (IF 0.5) Pub Date : 2022-08-01 Tomohiro Shibata
CVD-coated cemented carbides are widely used for various metal cutting applications. It has been established that the textures of the coating materials especially that of the α-Al2O3 greatly affect the cut performance for some applications. The characterization of the coating texture is thus very important. In this paper, inverse pole figures of α-Al2O3 based on XRD with Bragg Brentano geometry were