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A twofold interpenetrated two-dimensional zinc(II) coordination polymer for the highly sensitive detection of nitrofurantoin in aqueous medium Acta Cryst. C (IF 0.8) Pub Date : 2024-03-12 Yan Wang, Wei Wei Cheng, Yi Mou, Shuai Wen, Dongkai Wang, Yun Shan Xue
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Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles Acta Cryst. C (IF 0.8) Pub Date : 2024-03-12 Huijie Song, Ri Peng, Yi Zuo, Tao Wang, Dunru Zhu
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Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction Acta Cryst. C (IF 0.8) Pub Date : 2024-02-27 Gurung, K., Šimek, P., Jegorov, A., Palatinus, L.
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Oxygen quenching of structurally characterized [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II) Acta Cryst. C (IF 0.8) Pub Date : 2024-02-26 Zane S. Dash, Raymond Q. Huang, Ana N. Kimber, Opeyemi T. Olubajo, Mark Polk, Oliver P. Rancu, Lauren L. Zhang, Jane Fu, Nejc Nagelj, Kristopher G. Reynolds, Shao-Liang Zheng, Dilek K. Dogutan
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Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex Acta Cryst. C (IF 0.8) Pub Date : 2024-02-22 Lamia L. G. Al-Mahamad, William Clegg
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Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes Acta Cryst. C (IF 0.8) Pub Date : 2024-02-15 Kennedy, A.R., Kirkhouse, J.B.A., McCarney, K.M., Puissegur, O.
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Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib Acta Cryst. C (IF 0.8) Pub Date : 2024-02-07 Haiwu Yang, Minyi Liang, Fang Tian
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High-pressure study of a 3d–4f heterometallic CuEu–organic skeleton Acta Cryst. C (IF 0.8) Pub Date : 2024-01-31 Ke Yang, Yuting Yang, Ziqin Yao, Sisi Cheng, Xue Cui, Xingyi Wang, Yi Han, Feiyan Yi, Guang Mo
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(+)-Cedrol hemihydrate: a natural product derived from drying eastern red cedar (Juniperus virginiana) wood Acta Cryst. C (IF 0.8) Pub Date : 2024-01-28 Bryan C. Chakoumakos, Xiaoping Wang
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Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients Acta Cryst. C (IF 0.8) Pub Date : 2024-01-28 Guerain, M., Correia, N.T., Roca-Paixão, L., Chevreau, H., Affouard, F.
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Hydrogen-bonding interactions in 5-fluorocytosine–urea (2/1), 5-fluorocytosine–5-fluorocytosinium 3,5-dinitrosalicylate–water (2/1/1) and 2-amino-4-chloro-6-methylpyrimidine–6-chloronicotinic acid (1/1) Acta Cryst. C (IF 0.8) Pub Date : 2024-01-26 Marimuthu Sangavi, Narayanasamy Kumaraguru, Ray J. Butcher, Colin D. McMillen
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Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol Acta Cryst. C (IF 0.8) Pub Date : 2024-01-22 Wood, M.R., Bernal, I., Lalancette, R.A.
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α-d-2′-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis Acta Cryst. C (IF 0.8) Pub Date : 2024-01-22 Leonard, P., Zhang, A., Budow-Busse, S., Daniliuc, C., Seela, F.
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Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5 Acta Cryst. C (IF 0.8) Pub Date : 2024-01-01 Sweta Yadav, Jai Prakash
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X-ray crystallographic structure of a novel enantiopure chiral isothiourea with potential applications in enantioselective synthesis Acta Cryst. C (IF 0.8) Pub Date : 2024-01-04 J. Alejandro Savin, C. Gabriela Ávila-Ortíz, Marco Antonio Leyva-Ramírez, Eusebio Juaristi
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Crystal structures of three uranyl–acetate–bipyridine complexes crystallized from hydraulic fracking fluid Acta Cryst. C (IF 0.8) Pub Date : 2023-12-06 Abigail A. Whittington, Alison R. Keimowitz, Joseph M. Tanski
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An efficient one-pot synthesis of pyrazole complexes formed in situ: synthesis, crystal structure, Hirshfeld surface analysis and in vitro biological properties Acta Cryst. C (IF 0.8) Pub Date : 2023-11-30 Anna Adach, Małgorzata Tyszka-Czochara, Marek Daszkiewicz
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Molecular simulation of imperfect structure I CO2 hydrate growth in brine Acta Cryst. C (IF 0.8) Pub Date : 2023-11-29 Ziyi Fu, Xianwu Jing, Li Zhou, Qin Luo, Pengfei Zhang
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Structures and biological activity of three 2-(pyridin-2-yl)-1H-benzimidazole derivatives Acta Cryst. C (IF 0.8) Pub Date : 2023-11-08 Jarosław Sukiennik, Andrzej Olczak, Katarzyna Gobis, Izabela Korona-Głowniak, Katarzyna Suśniak, Andrzej Fruziński, Małgorzata Szczesio
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1-(Pyridin-4-yl)-4-thiopyridine (PTP) in the crystalline state – pure PTP and a cocrystal and salt Acta Cryst. C (IF 0.8) Pub Date : 2023-11-07 Kinga Wzgarda-Raj, Marcin Wlaźlak, Olga Ksiąźkiewicz, Marcin Palusiak
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Studies of κ2- and κ3-tripyridylamine complexes of ruthenium and π-stacking by pyridyls Acta Cryst. C (IF 0.8) Pub Date : 2023-11-06 Jack Faller, Kevin J. Chase, Jonathan Parr, Brandon Mercado
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Proton tautomerism and stereoisomerism in 5-[(dimethylamino)methylidene]-4-[3/4-(trifluoromethylphenyl)amino]-1,3-thiazol-2(5H)-ones: synthesis, crystal structure and spectroscopic studies Acta Cryst. C (IF 0.8) Pub Date : 2023-10-24 Andrii Pyrih, Andrzej Łapiński, Sylwia Zięba, Adam Mizera, Roman Lesyk, Andrzej K. Gzella, Mariusz Jaskolski
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Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole Acta Cryst. C (IF 0.8) Pub Date : 2023-10-24 Erika Moreno-Suárez, Rafael Avila-Acosta, Karen Sánchez-Ramírez, Juan-Carlos Castillo, Mario A. Macías
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Pathological crystal structures Acta Cryst. C (IF 0.8) Pub Date : 2023-10-24 Raymond, K.N., Girolami, G.S.
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Perovskite-related structures of Ba2YAlO5 and the β and α phases of Ba6Y2Al4O15 containing AlO4 tetrahedra Acta Cryst. C (IF 0.8) Pub Date : 2023-10-17 Rayko Simura, Yamato Suzuki, Hisanori Yamane
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Crystal structure and synthesis of the bis(anthracene)dicuprate dianion as the dipotassium salt, [K(tetrahydrofuran)2]2[{Cu(9,10-η2-anthracene)}2], the first anionic arene complex of copper Acta Cryst. C (IF 0.8) Pub Date : 2023-10-03 Young, V.G., Brennessel, W.W., Ellis, J.E.
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Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts Acta Cryst. C (IF 0.8) Pub Date : 2023-09-25 Marimuthu Sangavi, Narayanasamy Kumaraguru, Colin D. McMillen, Ray J. Butcher
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Synthesis, structures and properties of two donor–acceptor acridone-based compounds Acta Cryst. C (IF 0.8) Pub Date : 2023-09-25 Ziqiang Chen, Gaojie Xin, Penglian Gao, Yingying Jin
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Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe2 Acta Cryst. C (IF 0.8) Pub Date : 2023-09-22 Lingping Xiao, Xiaojie Yi
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Two new bismuth salts with succinic acid: synthesis, structural, spectroscopic and thermal characterization Acta Cryst. C (IF 0.8) Pub Date : 2023-09-21 Evgeniya V. Timakova, Liubov I. Afonina, Tatiana N. Drebushchak, Boris A. Zakharov
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From liquid to crystal via mechanochemical grinding: unique host–guest (HOF) cocrystal Acta Cryst. C (IF 0.8) Pub Date : 2023-09-19 Shubham Som, Avantika Hasija, Deepak Chopra
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X-ray-determined structure of the technetium complex [Tc2(μ-CO)2(NC5H5)2(CO)6] revisited: [Tc2(μ-OMe)2(NC5H5)2(CO)6] as the correct formulation Acta Cryst. C (IF 0.8) Pub Date : 2023-09-18 Zuhayra, M., Lützen, A., Ruiz, M.A.
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A structural comparison of salt forms of dopamine with the structures of other phenylethylamines Acta Cryst. C (IF 0.8) Pub Date : 2023-09-11 Kennedy, A.R., Cruickshank, L., Maher, P., McKinnon, Z.
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Hemilability and structural considerations in complexes of platinum(II) comprising bis(diphenylphosphanyl)methane monoxide, monosulfide, and monoselenide Acta Cryst. C (IF 0.8) Pub Date : 2023-08-29 Jack Faller, Jonathan Parr
The structure of a platinum(II) complex containing (R)-(dimethylamino)ethylnapthyl and bis(diphenylphosphanyl)methane monosulfide ligands, namely, {(R)-1-[1-(dimethylamino)ethyl]napthyl-κ2N,C2}[(diphenylphosphanylmethyl)diphenylphosphine sulfide-κ2P,S]platinum(II) hexafluoridoantimonate dichloromethane monosolvate, [Pt(C14H16N)(C25H22P2S)][SbF6]·CH2Cl2, was determined. The structural features are compared
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2,2′-Dithiobispyrazine: about the disulfide bond Acta Cryst. C (IF 0.8) Pub Date : 2023-08-29 Kinga Wzgarda-Raj, Justyna Dominikowska, Natallia Husik, Agnieszka J. Rybarczyk-Pirek
X-ray diffraction studies reveal that pyrazine-2-thiol undergoes condensation to 2,2′-dithiobispyrazine [systematic name: 2-(pyrazin-2-yldisulfanyl)pyrazine], C8H6N4S2 (I), under aerial conditions. In the molecule of I, the pyrazine rings are arranged in an almost perpendicular manner, with an absolute value of the C—S—S—C torsion angle of −91.45 (6)°. A search in the Cambridge Structural Database
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The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one Acta Cryst. C (IF 0.8) Pub Date : 2023-08-21 Scheepers, M.C., Lemmerer, A.
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Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu2CdSiS4 and Cu2HgSnS4 as a case study Acta Cryst. C (IF 0.8) Pub Date : 2023-08-15 Megan M. Treece, Jordan C. Kelly, Kate E. Rosello, Andrew J. Craig, Jennifer A. Aitken
Our calculations of the global instability index (G) values for some diamond-like materials with the general formula I2–II–IV–VI4 have indicated that the structures may be unstable or incorrectly determined. To compute the G value of a given compound, the bond valence sums (BVSs) must first be calculated using a crystal structure. Two examples of compounds with high G values, based on data from the
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Conformational polymorphism of 3-(azidomethyl)benzoic acid Acta Cryst. C (IF 0.8) Pub Date : 2023-08-10 Daniel Decato, Michael Jahnke, Orion Berryman
Three conformational polymorphs of 3-(azidomethyl)benzoic acid, C8H7N3O2, are reported. All three structures maintain similar carboxylic acid dimers and π–π stacking. Crystal structure analysis and computational evaluations highlight the azidomethyl group as a source of conformational polymorphism, thus having potential implications in the design of solid-state reactions.
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Architecture of the rings of 5-arylidenerhodanine derivatives versus P-gp inhibition Acta Cryst. C (IF 0.8) Pub Date : 2023-08-07 Wojciech Nitek, Ewa Szymańska, Waldemar Tejchman, Ewa Żesławska
5-Arylidene derivatives of rhodanine show various biological activities. The new crystal structures of five derivatives investigated towards ABCB1 efflux pump modulation are reported, namely, 2-[5-([1,1′-biphenyl]-4-ylmethylidene]-4-oxo-2-thioxothiazolidin-3-yl)acetic acid dimethyl sulfoxide monosolvate, C18H13NO3S2·C2H6OS (1), 4-[5-([1,1′-biphenyl]-4-ylmethylidene]-4-oxo-2-thioxothiazolidin-3-yl)butanoic
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The synthesis and crystal structure of (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol: Hirshfeld surface analysis, DFT calculations and anticorrosion studies Acta Cryst. C (IF 0.8) Pub Date : 2023-07-28 Ahmed Abderrahim Yahiaoui, Nadir Ghichi, Douniazed Hannachi, Bilel Mezhoud, Amel Djedouani, Khairedine Kraim, Aurélien Crochet, Helen Stoeckli-Evans
The title Schiff base compound, (E)-2-{[(4-methoxynaphthalen-1-yl)methylidene]amino}-4-methylphenol, C19H17NO2 (I), was synthesized via the reaction of 2-amino-4-methylphenol with 4-methoxynaphthalene-1-carbaldehyde. The structure of I was characterized by NMR, IR and UV–Vis spectroscopies in different solvents. The interatomic contacts in the crystal structure were explored using Hirshfeld surface
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Low-dimensional compounds containing bioactive ligands. XXII. First crystal structure, cytotoxic activity and DNA and HSA binding of a zirconium(IV) complex with 8-hydroxyquinoline-2-carboxylic acid Acta Cryst. C (IF 0.8) Pub Date : 2023-07-19 Michaela Harmošová, Mária Vilková, Martin Kello, Lukáš Smolko, Erika Samol'ová, Dominika Šebová, Ivan Potočňák
A new zirconium(IV) complex, diaquabis(8-hydroxyquinoline-2-carboxylato-κ3N,O2,O8)zirconium(IV) dimethylformamide disolvate, [Zr(C10H5NO3)2(H2O)2]·2C3H7NO or [Zr(QCa)2(H2O)2]·2DMF (1) (HQCaH is 8-hydroxyquinoline-2-carboxylic acid and DMF is dimethylformamide), was prepared and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray structure analysis. Complex 1 is a mononuclear
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Solvent influence on the crystal structures of new cadmium tri-tert-butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity Acta Cryst. C (IF 0.8) Pub Date : 2023-07-05 Kowalkowska-Zedler, D., Bruździak, P., Hnatejko, Z., Łyszczek, R., Brillowska-Dąbrowska, A., Ponikiewski, Ł., Cieśla, B., Pladzyk, A.
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Synthesis and crystal structures of two 1H-benzo[d]imidazole derivatives: DFT and anticorrosion studies, and Hirshfeld surface analysis Acta Cryst. C (IF 0.8) Pub Date : 2023-06-29 Nadir Ghichi, Amel Djedouani, Douniazed Hannachid, Mohamed Elhadi Said, Ali Benboudiaf, Hocine Merazig, Louiza Ouksel, Abdelkader Hellal, Helen Stoeckli-Evans
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Synthesis, structure, ADME and biological activity of three 2,6-disubstituted thiosemicarbazone derivatives Acta Cryst. C (IF 0.8) Pub Date : 2023-06-27 Dagmara Ziembicka, Andrzej Olczak, Katarzyna Gobis, Izabela Korona-Głowniak, Anna Pietrzak, Ewa Augustynowicz-Kopeć, Agnieszka Głogowska, Marcin Zaborowski, Małgorzata Szczesio
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Z-Ala–Ile-OH, a dipeptide building block suitable for the formation of orthorhombic microtubes Acta Cryst. C (IF 0.8) Pub Date : 2023-06-22 Gessmann, R., Garcia-Saez, I., Simatos, G., Mitraki, A.
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Boron–π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach Acta Cryst. C (IF 0.8) Pub Date : 2023-06-19 Jacobo Rivera-Segura, Victor Barba, Iran F. Hernandez-Ahuactzi, Hugo Tlahuext
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Construction of a PbII coordination polymer from a semi-rigid ditopic 2,2-biimidazole derivative: synthesis, crystal structure and characterization Acta Cryst. C (IF 0.8) Pub Date : 2023-06-14 Xiangning Liu, Hua Cai, Ruikang Zhou, Yaqi Li
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Tb2–xNdxZn17–yNiy (x = 0.5, y = 4.83): a new intermetallic with a maximum disordered structure and its hydrogen storage properties Acta Cryst. C (IF 0.8) Pub Date : 2023-05-24 Vitalii Nytka, Vasyl Kordan, Andrij Stetskiv, Volodymyr Pavlyuk
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Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide Acta Cryst. C (IF 0.8) Pub Date : 2023-05-24 Şukriye Çakmak, Tuğba Aycan, Hasan Yakan, Aysel Veyisoğlu, Hasan Tanak, Meryem Evecen
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Halogen bonds, chalcogen bonds, pnictogen bonds, tetrel bonds and other σ-hole interactions: a snapshot of current progress Acta Cryst. C (IF 0.8) Pub Date : 2023-05-22 Brammer, L., Peuronen, A., Roseveare, T.M.
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Synthesis of 5-(arylmethylideneamino)-4-(1H-benzo[d]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of two intermediates and three final products Acta Cryst. C (IF 0.8) Pub Date : 2023-05-05 Vicentes, D.E., Rodríguez, R., Cobo, J., Glidewell, C.
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New cocrystals of heterocyclic drugs: structural, antileishmanial, larvicidal and urease inhibition studies Acta Cryst. C (IF 0.8) Pub Date : 2023-05-04 Ghulam Murtaza, Majid Khan, Saba Farooq, M. Iqbal Choudhary, Sammer Yousuf
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Crystal structures, Hirshfeld analysis, and energy framework analysis of two differently 3′-substituted 4-methylchalcones: 3′-(N=CHC6H4-p-CH3)-4-methylchalcone and 3′-(NHCOCH3)-4-methylchalcone Acta Cryst. C (IF 0.8) Pub Date : 2023-05-04 Zachary O. Battaglia, Jordan T. Kersten, Elise M. Nicol, Paloma Whitworth, Kraig A. Wheeler, Charlie L. Hall, Jason Potticary, Victoria Hamilton, Simon R. Hall, Gemma D. D'Ambruoso, Masaomi Matsumoto, Stephen D. Warren, Matthew E. Cremeens
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Proton-transfer salts of diphenylphosphinic acid with substituted 2-aminopyridine: crystal structure, spectroscopic and DFT studies Acta Cryst. C (IF 0.8) Pub Date : 2023-04-24 Haokun Yuan, Ran Zhang, Kai Hu, Ruiqin Fang
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Structural, spectroscopic, luminescence sensing and TD–DFT theoretical studies of a CuP2N-type complex Acta Cryst. C (IF 0.8) Pub Date : 2023-04-20 Dan-Qi Zhang, Li Song, Jin-Tao Wu, Yu-Fan Zhu, Wen-Ze Xu, Jia-Qi Lai, Wen-Xiang Chai
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Gradual evolution of hydrogen-bonding patterns with the carbamoylcyanonitrosomethanide anion in a series of aliphatic diammonium salts Acta Cryst. C (IF 0.8) Pub Date : 2023-04-05 Kostiantyn V. Domasevitch, Ganna A. Senchyk, Andrey B. Lysenko, Eduard B. Rusanov
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Double-salt formation in crystal structures containing [Co(en)3]Cl3 Acta Cryst. C (IF 0.8) Pub Date : 2023-04-05 Megan R. Kollitz, A. Graham Lappin, Allen G. Oliver
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Structure determination of a bis[4-(di-n-butylamino)phenyl](pyridin-3-yl)borane tetramer highlighting a unique geometric conformation of the core 16-membered ring Acta Cryst. C (IF 0.8) Pub Date : 2023-04-05 Alex Lovstedt, Stephen H. Dempsey, Steven R. Kass
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Crystal structure and DFT calculations of Cp2NbH(SiIMe2)(SiFMe2): an asymmetric bis(silyl) niobocene hydride complex Acta Cryst. C (IF 0.8) Pub Date : 2023-03-22 Sara M. Rodriguez, Ysidro N. Motta, Michael R. Hill, Laura M. Oelke, Carly C. Carter, Thomas R. Cundari, Muhammed Yousufuddin