Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-06-01 DOI:10.1107/S2056989024005693

Robin Risken , Tobias Schrimpf , Franziska Dorothea Klotz , Carsten Strohmann , L. Van Meervelt (Editor)

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Abstract

The crystal structure of the molecular complex between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene, which exhibits an N⋯I halogen bond, has been determined at 100 K.

The crystal structure of the title 2:1 molecular complex between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene, C₆F₄I₂·2C₈H₉NS, at 100 K has been determined in the monoclinic space group P2₁/c. The most noteworthy characteristic of the complex is the halogen bond between iodine and the pyridine ring with a short N⋯I contact [2.8628 (12) Å]. The Hirshfeld surface analysis shows that the hydrogen⋯hydrogen contacts dominate the crystal packing with a contribution of 32.1%.

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2-(allyl-thio)-pyridine 和 1,2,4,5-tetra-fluoro-3,6-di-iodo-benzene 之间卤素键的晶体结构和 Hirshfeld 表面分析。

在 100 K 的单斜空间群 P21/c 中，测定了 2-（烯丙基硫代）-吡啶和 1,2,4,5- 四氟-3,6-二碘苯 C6F4I2-2C8H9NS 之间的 2:1 摩尔-十进制络合物的晶体结构。该复合物最值得注意的特征是碘和吡啶环之间的卤素键具有较短的 N⋯I 接触[2.8628（12）埃]。Hirshfeld 表面分析表明，氢⋯氢接触在晶体堆积中占主导地位，占 32.1%。

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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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.

Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allyl­thio)­pyridine and 1,2,4,5-tetra­fluoro-3,6-di­iodo­benzene

Abstract

Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allylthio)pyridine and 1,2,4,5-tetrafluoro-3,6-diiodobenzene