二维氢键网络[TCNQ-H2]2+[AsF6]的合成、晶体结构及Hirshfeld表面分析

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-09-01 DOI:10.1107/S2056989025007108

Malte Sellin , Susanne Margot Rupf , Moritz Malischewski

引用次数: 0

摘要

2-[4-（二氰-甲基）环-六-2,5-二-1-基]丙烷-二-（硝基）二-（六氟-砷酸盐）c12h6n42 +·2AsF6 -具有正方正对称结构。该化合物呈层状结构，由半质子化的腈基团之间的氢键形成。出乎意料的是，没有观察到H⋯F接触。相反，[AsF6]-阴离子与阳离子的正极化碳原子呈C⋯F接触，距离在2.871 (2)-3.154 (2)Å范围内。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2−

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Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2−

Tetracyanoquinodimethane (TCNQ - C₁₂H₄N₄) can be doubly protonated by the superacid HF/AsF₅ to give crystals of [C₁₂H₆N₄]²⁺[AsF₆]⁻₂.

The structure of 2-[4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanebis(nitrilium) bis(hexafluoridoarsenate), C₁₂H₆N₄²⁺·2AsF₆⁻, has orthorhombic (Cmce) symmetry. The compound exhibits a layer structure, which is formed by hydrogen bonds between the semi-protonated nitrile groups. Unexpectedly, no H⋯F contacts are observed. Instead, the [AsF₆]⁻ anions show C⋯F contacts to the positively polarized carbon atoms of the dication with distances in the range 2.871 (2)–3.154 (2) 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.