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5-氨基-3-(4H-1,2,4-三唑-4-基)-1H-1,2,4-三唑

5-Amino-3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole.

作者信息

Liu Bing, Tomé João P C, Cunha-Silva Luís, Almeida Paz Filipe A

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2700-1. doi: 10.1107/S1600536812034691. Epub 2012 Aug 11.

DOI:10.1107/S1600536812034691
PMID:22969591
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3435720/
Abstract

The asymmetric unit of the title compound, C(4)H(5)N(7), comprises two independent but virtually superimposable mol-ecules. Each mol-ecule is planar with the dihedral angles between the five-membered rings being 2.8 (3) and 2.1 (3)°. The crystal structure is formed by an extensive network of relatively strong N-H⋯N hydrogen-bond inter-actions. Individual mol-ecules are arranged into supra-molecular zigzag chains running parallel to [001] by way of the strongest N-H⋯N inter-actions. Adjacent chains are inter-connected by rather long (D⋯A distances range from ca 3.00 to 3.03 Å) but highly directional (inter-action angles above ca 173°) hydrogen bonds forming a supra-molecular layer in the bc plane.

摘要

标题化合物C(4)H(5)N(7)的不对称单元由两个独立但几乎重叠的分子组成。每个分子呈平面状，五元环之间的二面角分别为2.8 (3)°和2.1 (3)°。晶体结构由广泛的相对较强的N-H⋯N氢键相互作用网络构成。单个分子通过最强的N-H⋯N相互作用排列成平行于[001]的超分子锯齿链。相邻链通过相当长（D⋯A距离范围约为3.00至3.03 Å）但高度定向（相互作用角大于约173°）的氢键相互连接，在bc平面形成超分子层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/01c7cc575f00/e-68-o2700-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/b09222ff12ff/e-68-o2700-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/8060722b7211/e-68-o2700-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/01c7cc575f00/e-68-o2700-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/b09222ff12ff/e-68-o2700-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/8060722b7211/e-68-o2700-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68fc/3435720/01c7cc575f00/e-68-o2700-fig3.jpg

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