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α,α'-二癸基均苯四甲酸二酰亚胺的晶体结构

Crystal structure of ,'-di-decyl-pyromellitic di-imide.

作者信息

Im Hansu, Choi Myong Yong, Moon Cheol Joo, Kim Tae Ho

机构信息

Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 May 12;73(Pt 6):838-841. doi: 10.1107/S2056989017006867. eCollection 2017 Jun 1.

Abstract

The title compound, CHNO [systematic name: 2,6-di-decyl-pyrrolo-[3,4-]iso-indole-1,3,5,7(2,6)-tetra-one], consists of a central pyromellitic di-imide moiety with terminal decyl groups at the N-atom positions. The centre of the mol-ecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-mol-ecule. The mol-ecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the mol-ecules, which is reinforced by C-H⋯O hydrogen bonds and C-O⋯π inter-actions, forming a classic herringbone structure. The mol-ecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).

摘要

标题化合物CHNO [系统名称:2,6 - 二癸基 - 吡咯并[3,4 - ]异吲哚 - 1,3,5,7(2,6) - 四酮]由一个中心均苯四甲酸二酰亚胺部分和在N原子位置带有末端癸基的部分组成。分子中心位于一个晶体学倒转中心上,因此不对称单元包含半个分子。该分子呈现出棒状构象,与这类其他类似化合物一样,末端癸基两端之间的距离为32.45 Å。堆积主要由分子的层状排列主导,通过C - H⋯O氢键和C - O⋯π相互作用得到加强,形成经典的人字形结构。分子结构与通过密度泛函理论(DFT)进行的理论计算一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/709b/5458305/19f4af6c8727/e-73-00838-fig1.jpg

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