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4-(3,5-二硝基苯甲酰胺基)-N-(3,5-二硝基苯甲酰基)苯磺酸三乙铵盐

Triethyl-ammonium 4-(3,5-dinitro-benzamido)-N-(3,5-dinitro-benzo-yl)benzene-sulfonamidate.

作者信息

Waris Ghulam, Siddiqi Humaira Masood, Flörke Ulrich, Hussain Rizwan, Butt M Saeed

机构信息

Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Jan 1;69(Pt 1):o97. doi: 10.1107/S1600536812050180. Epub 2012 Dec 15.

Abstract

The mol-ecular structure of the title salt, C6H16N(+)·C20H11N6O12S(-), shows a planar geometry of the benzamido-phen-yl-sulfonyl moiety, with a dihedral angle of 1.59 (9)° between the aromatic ring planes. The central ring and the aromatic ring of the other dinitro-benzamide group are nearly perpendicular, making a dihedral angle of 89.55 (9)°. All nitro groups lie almost in plane with the associated aromatic rings, the O-N-C-C torsion angles ranging from 9.2 (2) to 24.3 (2)°. In the crystal, strong anion-anion N-H⋯O and anion-cation hydrogen bonds form inversion dimers stacked along the a axis. Less prominent anion-anion C-H⋯O inter-actions lead to the formation of a three-dimensional network including anion-anion dimers as well as anion-anion chains along [100?].

摘要

标题盐C₆H₁₆N⁺·C₂₀H₁₁N₆O₁₂S⁻的分子结构表明,苯甲酰胺基苯基磺酰基部分具有平面几何结构,芳环平面之间的二面角为1.59 (9)°。另一个二硝基苯甲酰胺基团的中心环与芳环几乎垂直,二面角为89.55 (9)°。所有硝基几乎与相关芳环共平面,O-N-C-C扭转角范围为9.2 (2)°至24.3 (2)°。在晶体中,强的阴离子-阴离子N-H⋯O和阴离子-阳离子氢键形成了沿a轴堆叠的反演二聚体。不太显著的阴离子-阴离子C-H⋯O相互作用导致形成三维网络,包括阴离子-阴离子二聚体以及沿[100?]的阴离子-阴离子链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ae2a/3588331/a522bd3d942b/e-69-00o97-fig1.jpg

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