2,2,6,6-四甲基哌啶-1-溴化ium与1,2,3,4-四氟-5,6-二碘苯超分子聚集体的晶体结构和Hirshfeld表面分析。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-01-01 DOI:10.1107/S2056989024011502

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C9H20N+·Br-·C6F4I2的不对称单元包含一个2,2,6,6四甲基哌啶-1-ium阳离子，一个1,2,3,4-四氟-5,6-二碘苯分子和一个不配位溴阴离子。在晶体中，溴离子通过分子间的C-H⋯Br和N-H⋯Br氢键连接2,2,6,6-四甲基哌啶分子，形成二聚体，共面1,2,3,4-四氟-5,6-二碘苯分子填充它们之间的空间。几乎平行的苯环之间存在π-π相互作用[二面角= 10.5(2)°]，质心距离为3.838 (3)Å，滑移量为1.468 Å。没有观察到C-H⋯π（环）相互作用。Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯F/F⋯H (23.8%), H⋯H (22.6%), H⋯Br/Br⋯H（17.3%）和H⋯I/I⋯H（13.8%）相互作用。氢键和范德华相互作用是晶体堆积中主要的相互作用。

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Crystal structure and Hirshfeld surface analysis of supra-molecular aggregate of 2,2,6,6-tetra-methyl-piperidin-1-ium bromide with 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene.

The asymmetric unit of the title compound, C₉H₂₀N⁺·Br^-·C₆F₄I₂, contains one 2,2,6,6 tetra-methyl-piperidine-1-ium cation, one 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra-methyl-piperidine mol-ecules by inter-molecular C-H⋯Br and N-H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecules filling the space between them. There is a π-π interaction between the almost parallel benzene rings [dihedral angle = 10.5 (2)°] with a centroid-to-centroid distance of 3.838 (3) Å and slippage of 1.468 Å. No C-H⋯π(ring) inter-actions are observed. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯F/F⋯H (23.8%), H⋯H (22.6%), H⋯Br/Br⋯H (17.3%) and H⋯I/I⋯H (13.8%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing.

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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.