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2-苯基-双胍基琥珀酸氢盐甲醇单溶剂合物

2-Phenyl-biguanidinium hydrogen succinate methanol monosolvate.

作者信息

Matulková Irena, Císařová Ivana, Němec Ivan

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 17;66(Pt 12):o3187-8. doi: 10.1107/S160053681004585X.

Abstract

In the crystal of the title compound, C(8)H(12)N(5) (+)·C(4)H(5)O(4) (-)·CH(3)OH, the hydrogen succinate anions form infinite [010] chains via short, almost symmetrical, O⋯H⋯O hydrogen bonds. The 2-phenyl-biguanidium cations inter-connect these chains into layers lying parallel to the bc plane by way of N-H⋯O links. These planes only weakly inter-act in the direction of the a axis via C-H⋯π contacts between offset phenyl rings, leaving as much as 17% of the unit-cell volume accessible for the solvent. However, the methanol solvent mol-ecules could not be resolved due to extensive disorder and their assumed presence was removed from the overall scattering by the PLATON SQUEEZE procedure.

摘要

在标题化合物C(8)H(12)N(5) (+)·C(4)H(5)O(4) (-)·CH(3)OH的晶体中,氢琥珀酸根阴离子通过短的、几乎对称的O⋯H⋯O氢键形成无限的[010]链。2-苯基双胍阳离子通过N-H⋯O连接将这些链相互连接成平行于bc平面的层。这些平面仅通过偏移苯环之间的C-H⋯π接触在a轴方向上发生微弱相互作用,使得高达17%的晶胞体积可用于溶剂。然而,由于广泛的无序,甲醇溶剂分子无法解析,并且通过PLATON SQUEEZE程序从整体散射中去除了它们假定的存在。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8769/3011512/c2be89782ea4/e-66-o3187-fig1.jpg

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