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2,3,5-三苯基四唑氯盐半五水合物的结构

Structure of 2,3,5-tri-phenyl-tetra-zol-3-ium chloride hemi-penta-hydrate.

作者信息

Uppu Rao M, Chikkula Krishnaveni, Saneei Soheil, Babu Sainath, Fronczek Frank R

机构信息

Department of Environmental Toxicology Southern University and A&M College Baton Rouge LA 70813 USA.

Department of Chemistry Louisiana State University,Baton Rouge LA 70803 USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Sep 30;80(Pt 10):1097-1100. doi: 10.1107/S205698902400940X. eCollection 2024 Sep 1.

Abstract

The title hydrated mol-ecular salt, CHN ·Cl·2.5HO, has two tri-phenyl-tetra-zolium cations, two chloride anions and five water mol-ecules in the asymmetric unit. The cations differ in the conformations of the phenyl rings with respect to the heterocyclic core, most notably for the C-bonded phenyl ring, for which the N-C-C-C torsion angles differ by 36.4 (3)°. This is likely a result of one cation accepting an O-H⋯N hydrogen bond from a water mol-ecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water mol-ecules are involved in centrosymmetric (HO)Cl rings as well as (HO) chains. An unusual O-H⋯π inter-action and weak C-H⋯O and C-H⋯Cl hydrogen bonds are also observed.

摘要

标题为水合分子盐CHN·Cl·2.5HO,其不对称单元中有两个三苯基四唑鎓阳离子、两个氯离子和五个水分子。阳离子中苯环相对于杂环核心的构象不同,最显著的是与碳相连的苯环,其N-C-C-C扭转角相差36.4(3)°。这可能是由于一个阳离子接受了一个水分子的O-H⋯N氢键[O⋯N = 3.1605(15)Å],而另一个阳离子没有接受氢键。在扩展结构中,水分子参与形成中心对称的(HO)Cl环以及(HO)链。还观察到一种不寻常的O-H⋯π相互作用以及弱的C-H⋯O和C-H⋯Cl氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0fbe/11451482/6ed125650566/e-80-01097-fig1.jpg

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