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Aromatic C–H⋯π, C–H⋯O and parallel aromatic–aromatic interactions in the crystal structure of meso-tetrakis[4-(benzyloxy)phenyl]porphyrin
Journal of Chemical Crystallography ( IF 0.4 ) Pub Date : 2018-12-04 , DOI: 10.1007/s10870-018-0752-0
Piotr Kuś , Joachim Kusz , Maria Książek

AbstractAnalysis of the crystal packing of the title porphyrin derivative (C72H54N4O4) suggests no classical hydrogen bonds between neighbor molecules. X-ray crystal structure shows that all benzyl units of this porphyrin have close C–H⋯π weak contacts with phenyl or porphyrinyl units forming a network of porphyrin rings. Also C–H⋯O and parallel aromatic–aromatic weak interactions play an important role in structure extension. All of these interactions control the crystal packing of molecules. X-ray diffraction was used to perform single crystal analysis. The structure was solved in the triclinic space group P-1, with unit cell parameters: a = 8.0597(3) Å, b = 11.6862(4) Å, c = 14.2572(5) Å, α = 96.173(3)°, β = 93.150(4)°, and γ = 93.679(3)°, V = 1329.72(8) Å3, Z = 1.Graphical abstractThe lack of strong intermolecular hydrogen bonds and presence of numerous weak hydrogen bonds are decisive factors in crystal structure of the examined meso-tetrakis[4-(benzyloxy)-phenyl]porphyrin.

中文翻译:

内消旋四[4-(苄氧基)苯基]卟啉晶体结构中的芳香C-H⋯π、C-H⋯O和平行芳香-芳香相互作用

摘要分析标题卟啉衍生物 (C72H54N4O4) 的晶体堆积表明相邻分子之间没有经典的氢键。X 射线晶体结构表明,该卟啉的所有苄基单元与苯基或卟啉基单元具有紧密的 C–H⋯π 弱接触,形成卟啉环网络。C–H⋯O 和平行的芳香-芳香弱相互作用在结构扩展中也起着重要作用。所有这些相互作用控制着分子的晶体堆积。X射线衍射用于进行单晶分析。该结构在三斜空间群 P-1 中求解,晶胞参数:a = 8.0597(3) Å,b = 11.6862(4) Å,c = 14.2572(5) Å,α = 96.173(3)°, β = 93.150(4)°,γ = 93.679(3)°,V = 1329.72(8) Å3,Z = 1。
更新日期:2018-12-04
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