Abstract

In this study, the molecular structure and supramolecular architecture of a new compound have been studied in depth using single crystal X-ray diffraction (XRD) technique. Crystallographic results show that the compound exists in phenol-imine form that is twisted with the dihedral angle of 51.77° between the aromatic rings of the molecule. Various types of non-covalent interactions (C⋅⋅⋅O, C–H⋅⋅⋅O, Br⋅⋅⋅Br, C–H⋅⋅⋅Cl, π⋅⋅⋅π, O⋅⋅⋅Br, and Br⋅⋅⋅π) take part effectively in the construction of 3D network in the compound. The C⋅⋅⋅O and C–H⋅⋅⋅O interactions have the role of forming the 1D structure along the direction [010] with the support of π⋅⋅⋅π and π⋅⋅⋅Br interactions. The 2D structure of the compound is reached by the inter-connection of 1D chains in the (101) plane through the C–H⋅⋅⋅Cl interactions. The 3D supramolecular structure of the compound is completed by the non-covalent Br⋅⋅⋅Br and Br⋅⋅⋅O interactions responsible for the connection of 2D sheets.

中文翻译：

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（E）-2-溴-6-[（2,4,6-三溴苯基亚氨基）甲基] -4-氯苯酚的分子结构和超分子结构

摘要

在这项研究中，已使用单晶X射线衍射（XRD）技术深入研究了新化合物的分子结构和超分子结构。晶体学结果表明该化合物以苯酚亚胺的形式存在，在分子的芳环之间以51.77°的二面角扭曲。各种类型的非共价相互作用（C⋅⋅⋅O，C–H⋅⋅⋅O，Br⋅⋅⋅Br，C–H⋅⋅⋅Cl，π⋅⋅⋅π，O⋅⋅⋅Br和Br ⋅⋅⋅π）有效地参与了复合物中3D网络的构建。C⋅⋅⋅O和C–H⋅⋅⋅O相互作用在π⋅⋅⋅π和π⋅⋅⋅Br相互作用的支持下，沿着[010]方向形成一维结构。该化合物的2D结构通过（101）平面中的1D链通过C–H⋅·⋅Cl相互作用而相互连接。