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二水合双(二甲基铵)3,3'-二羧基-5,5'-(5,7,12,14-四氧代-6,13-二氮杂四环-[6.6.2.0(4,16).0(11,15)]十六碳-1,3,8,10,15-五烯-6,13-二亚基)二苯甲酸酯

Bis(dimethyl-ammonium) 3,3'-dicarb-oxy-5,5'-(5,7,12,14-tetra-oxo-6,13-diaza-tetra-cyclo-[6.6.2.0(4,16).0(11,15)]hexa-deca-1,3,8,10,15-penta-ene-6,13-di-yl)dibenzoate dihydrate.

作者信息

Xu Lan-Ping, Qin Lan, Han Lei

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2174-5. doi: 10.1107/S1600536812025470. Epub 2012 Jun 23.

DOI:10.1107/S1600536812025470
PMID:22798844
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3393979/
Abstract

The title compound, 2C(2)H(8)N(+)·C(30)H(12)N(2)O(12) (2-)·2H(2)O, comprises dimethyl-ammonium cations, 3,3'-dicarb-oxy-5,5'-(5,7,12,14-tetra-oxo-6,13-diaza-tetra-cyclo-[6.6.2.0(4,16).0(11,15)]hexa-deca-1,3,8,10,15-penta-ene-6,13-di-yl)dibenzoate dianions and water mol-ecules. The dianion is situated on a crystallographic inversion centre. Two very strong symmetry-restricted O⋯H⋯O hydrogen bonds are present which are situated about the crystallographic inversion centres. In one of these hydrogen bonds, the H atom is situated at its centre, while in the other one the H atom is disordered about its centre. Both H atoms are involved in the chain-like C(2) (2)(16) motif, and not in a more common motif R(2) (2)(8) that is composed of a pair of hydrogen carboxyl-ates with the H atoms situated about the centre between the pair of O atoms. In the crystal, inter-action of these hydrogen bonds results in formation of anionic layers of dianions parallel to (-111). The water mol-ecules donate their H atoms to one of two of the carboxyl-ate O atoms, forming strong hydrogen bonds. The dimethyl-ammonium donates a bifurcated hydrogen bond to an oxo group of the dianion, forming weak hydrogen bonds. All the hydrogen bonds form a three-dimensional hydrogen-bonded network.

摘要

标题化合物2C₂H₈N⁺·C₃₀H₁₂N₂O₁₂²⁻·2H₂O由二甲基铵阳离子、3,3'-二羧基-5,5'-(5,7,12,14-四氧代-6,13-二氮杂四环-[6.6.2.0⁽⁴,¹⁶⁾.0⁽¹¹,¹⁵⁾]十六碳-1,3,8,10,15-戊烯-6,13-二亚基)二苯甲酸二阴离子和水分子组成。二阴离子位于晶体学反演中心。存在两个非常强的对称性受限的O⋯H⋯O氢键,它们位于晶体学反演中心周围。在其中一个氢键中,H原子位于其中心,而在另一个氢键中,H原子围绕其中心无序分布。两个H原子都参与链状C₂²¹⁶ motif,而不是由一对氢羧酸盐组成的更常见的motif R₂²⁸,其中H原子位于一对O原子之间的中心位置。在晶体中,这些氢键的相互作用导致形成与(-111)平行的二阴离子阴离子层。水分子将其H原子给予两个羧酸盐O原子之一,形成强氢键。二甲基铵向二阴离子的一个羰基氧原子提供一个分叉氢键,形成弱氢键。所有氢键形成三维氢键网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d32/3393979/76e93b54dae1/e-68-o2174-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d32/3393979/054416654e17/e-68-o2174-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d32/3393979/76e93b54dae1/e-68-o2174-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d32/3393979/054416654e17/e-68-o2174-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9d32/3393979/76e93b54dae1/e-68-o2174-fig2.jpg

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