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4,4'-(蒽-9,10-二亚基)二苯甲酸二甲基甲酰胺溶剂化物

4,4'-(Anthracene-9,10-di-yl)dibenzoic acid dimethyl-formamide disolvate.

作者信息

Li Hong, Wang Zhi-Qiang, Yang Liu-Zhi, Liu Yan-Qi, Mao Duo-Bin

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1223. doi: 10.1107/S1600536809014858.

Abstract

In the title compound, C(28)H(18)O(4)·2C(3)H(7)NO, the dihedral angle between the benzene rings and the anthracene system is 74.05 (12)°. A crystallographic inversion centre is located in the middle of the anthracene unit. The dimethyl-formamide solvent mol-ecules are partially disordered over two positions of approximately equal occupancy [0.529 (6):0.471 (6)]. Inter-molecular O-H⋯O hydrogen bonds with the major occupancy formamide O atom as acceptor result in the formation of 2:1 solvate-complex aggregates, which are alternately linked to shorter solvate units via weak inter-molecular C-H⋯O contacts generated from the rotational disorder of the formamide O atom (minor occupancy component). Weak C-H⋯π inter-actions between the solvent mol-ecules as the donor and the outer anthracene rings support these contacts in the crystal structure for both disorder components.

摘要

在标题化合物C(28)H(18)O(4)·2C(3)H(7)NO中,苯环与蒽环体系之间的二面角为74.05 (12)°。一个晶体学倒转中心位于蒽单元的中心。二甲基甲酰胺溶剂分子在两个占有率近似相等的位置上部分无序[0.529 (6):0.471 (6)]。以主要占有率的甲酰胺O原子作为受体的分子间O-H⋯O氢键导致形成2:1溶剂化物 - 络合物聚集体,这些聚集体通过由甲酰胺O原子(次要占有率组分)的旋转无序产生的弱分子间C-H⋯O接触交替连接到较短的溶剂化物单元。作为供体的溶剂分子与外部蒽环之间的弱C-H⋯π相互作用在晶体结构中支持了两种无序组分的这些接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9bd3/2969536/7e62d61f753d/e-65-o1223-fig1.jpg

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