双-(1-苄基- 1h -1,2,4-三唑)高氯酸单溶剂的晶体结构。

IF 0.9 Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-26 eCollection Date: 2014-12-01 DOI:10.1107/S1600536814024829
Yong-Qi Qin, Jin-Hui Xue, Yuan-Biao Qiao, Zi-Feng Zhang
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引用次数: 0

摘要

以1-苄基- 1h -1,2,4-三唑和HClO4为原料,在乙醇中室温反应制得标题化合物2C9H9N3·HClO4。不对称单元由2个1-苄基- 1h -1,2,4-三唑分子和1个HClO4分子组成。苯环和三唑环在两个分子中形成的二面角分别为85.45(8)°和84.76(8)°。高氯酸分子的h原子位置被两个O原子分割(差图上的真实峰),其占位因子为0.5。这些H原子在两个分子中与相同的N原子形成两个经典氢键[2.546(5)和2.620 (4)Å]。在晶体结构中发现了五种分子间非经典C- h⋯O相互作用,其C⋯O距离在3.147 (5)-3.483 (5)Å范围内。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.

The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

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来源期刊
自引率
33.30%
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0
审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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