4-甲酰基- n， n -二甲基-溴化苯胺与四溴甲烷超分子聚集体的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S2056989025006929

Atash V. Gurbanov , Tuncer Hökelek , Gunay Z. Mammadova , Khudayar I. Hasanov , Tahir A. Javadzade , Alebel N. Belay

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引用次数: 0

摘要

标题化合物C9H12NO+·Br-·CBr4由一个4-甲酰基- n， n -二甲基-苯溴化胺和一个四溴甲烷分子组成。在晶体中，溴离子通过分子间C-H⋯Br和N-H⋯Br氢键连接4-甲酰基- n， n -二甲基-苯胺基团，而分子间C-H⋯O氢键连接4-甲酰基- n， n -二甲基-苯胺阳离子，包裹r22（18）环基序，形成双周期网络结构。四溴甲烷分子填满了两层之间的空间。没有观察到π-π和C-H⋯π（环）相互作用。对晶体结构的Hirshfeld表面分析表明，促成晶体堆积的最丰富的接触是H⋯Br/Br⋯H（56.0%）、Br⋯Br（12.1%）、H⋯O/O⋯H（9.7%）和H⋯H（9.5%）相互作用。

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Crystal structure and Hirshfeld surface analysis of a supramolecular aggregate of 4-formyl-N,N-dimethylanilinium bromide with tetrabromomethane

In the title compound, bromide ions link 4-formyl-N,N-dimethylbenzenaminium molecules through intermolecular C—H⋯Br and N—H⋯Br hydrogen bonds, while intermolecular C—H⋯O hydrogen bonds link the cations, enclosing R²₂(18) ring motifs, into a di-periodic network structure. The tetrabromomethane molecules fill the spaces between the layers.

The title compound, C₉H₁₂NO⁺·Br⁻·CBr₄, consists of one 4-formyl-N,N-dimethylbenzenaminium bromide and a tetrabromomethane molecule. In the crystal, the bromide ions link 4-formyl-N,N-dimethylbenzenaminium moieties through intermolecular C—H⋯Br and N—H⋯Br hydrogen bonds, while intermolecular C—H⋯O hydrogen bonds link 4-formyl-N,N-dimethylbenzenaminium cations, enclosing R²₂(18) ring motifs, into a di-periodic network structure. The tetrabromomethane molecules fill the spaces between the layers. Neither π–π nor C—H⋯π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most abundant contacts contributing to the crystal packing are from H⋯Br/Br⋯H (56.0%), Br⋯Br (12.1%), H⋯O/O⋯H (9.7%) and H⋯H (9.5%) interactions.

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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.