2,3,5-三苯基-四唑-3-氯化鎓半五水合物的结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI:10.1107/S205698902400940X

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

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引用次数: 0

摘要

名为 C19H15N4 +-Cl--2.5H2O 的水合分子盐的不对称单元中含有两个三苯基四唑阳离子、两个氯阴离子和五个水合分子。这些阳离子的苯环相对于杂环核心的构象不同，最明显的是以 C 键连接的苯环，其 N-C-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来自水分子的 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，水分子参与了中心对称的 (H2O)2Cl2 环和 (H2O)4 链。此外，还观察到不寻常的 O-H⋯π 相互作用以及微弱的 C-H⋯O 和 C-H⋯Cl 氢键。

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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Structure of 2,3,5-triphenyltetrazol-3-ium chloride hemipentahydrate

The packing of the title hydrated molecular salt features an unusual O—H⋯π interaction.

The title hydrated molecular salt, C₁₉H₁₅N₄⁺·Cl⁻·2.5H₂O, has two triphenyltetrazolium cations, two chloride anions and five water molecules 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 molecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water molecules are involved in centrosymmetric (H₂O)₂Cl₂ rings as well as (H₂O)₄ chains. An unusual O—H⋯π interaction and weak C—H⋯O and C—H⋯Cl hydrogen bonds are also observed.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.