1,2-二-[2-（2,3,4,5-四氟苯基）乙基]苯晶体结构中的C-H⋯F氢键

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-11-01 DOI:10.1107/S2056989024010995

Eric Bosch , Nathan P. Bowling

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引用次数: 0

摘要

芳基乙炔分子1,2-二-（2,3,4,5-四氟苯基乙炔基）苯的结构在单元胞中包含两个独特的分子。两者都具有分子内sp2-C-H⋯F氢键以及分子间C-H⋯F氢键。标题分子C22H6F8在单斜空间群P21/c中结晶，不对称单元中有两个独特的分子，Z = 8。每个分子具有短的分子内sp2-C-H⋯F氢键，H⋯F在2.363（14）和2.270 （14）Å处分离，分别对应于范德瓦尔斯半径总和的91和87.5%，C-H⋯F角分别为158.3（14）和166.8（14）°。每个分子还形成分子间分叉的CH⋯(F)2相互作用，H⋯F距离范围为2.500（16）至2.597 （17）Å。

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Intra- and intermolecular C—H⋯F hydrogen bonds in the crystal structure of 1,2-bis[2-(2,3,4,5-tetrafluorophenyl)ethynyl]benzene

The structure of the aryl ethynylene molecule, 1,2-bis-(2,3,4,5-tetrafluorophenylethynyl) benzene includes two unique molecules in the unit cell. Both feature intramolecular sp²-C—H⋯F hydrogen bonds in addition to intermolecular C—H⋯F hydrogen bonds.

The title molecule, C₂₂H₆F₈, crystallizes in the monoclinic space group P2₁/c with two unique molecules in the asymmetric unit and Z = 8. Each molecule features a short intramolecular sp²-C—H⋯F hydrogen bond with H⋯F separations at 2.363 (14) and 2.270 (14) Å, corresponding to 91 and 87.5% of the sum of the van der Waals radii, and C—H⋯F angles of 158.3 (14) and 166.8 (14)°, respectively. Each molecule also forms an intermolecular bifurcated CH⋯(F)₂ interaction with H⋯F distances ranging from 2.500 (16) to 2.597 (17) Å.

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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.