三-（2-甲基- 1h -咪唑-3-ium）苯-1,3,5-三羧酸酯的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-07-01 DOI:10.1107/S2056989025004748

Weronika Łukaszczyk , Allegra Lohse , Julia Leibing , Sudem Yildizbas , Irwana Rizvanovic , Simone Techert , Jose de Jesus Velazquez-Garcia

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引用次数: 0

摘要

报道了标题盐3C4H7N2 +·C9H3O6 3-(1)的结构。该化合物由三个2-甲基咪唑阳离子和一个完全去质子化的三羧酸形成。结构在两个方向上是无序的，使用分裂模型进行细化（90.99:9.01入住率）。对化学键距离和角度的分析揭示了化合物1与先前发表的2-甲基- 1h -咪唑-3-ium 3,5-二碳水化合物-氧苯甲酸酯结构的异同[Baletska et al.,(2023)]。Acta结晶。[E79, 1088-1092]和三-(2-甲基- 1h -咪唑-3-ium) 5-碳水化合物-氧苯甲酸-1,3-二羧酸3,5-碳水化合物-氧苯甲酸酯[Asprilla-Herrera等人]（2025▸）。Acta结晶。[E81, 303-309]，以及离子的中性对应物[Tothadi et al.（2020▸）]。ACS达成。板牙。界面，12,15588-15594；Hachuła等人（2010▸）。j .化学。晶体学报，2004,26(2):444 - 444。晶体堆积分析揭示了垂直于[111]矢量的氢键二维网络的形成，其中相邻平面通过广泛的π-π堆叠相互作用。

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Crystal structure of tris(2-methyl-1H-imidazol-3-ium) benzene-1,3,5-tricarboxylate

The structure of a 2-methyl-1H-imidazol-3-ium-trimesate compound was determined by single-crystal X-ray diffraction. The compound is mixture of protonated and deprotonated molecules.

The structure of the title salt, 3C₄H₇N₂⁺·C₉H₃O₆³⁻ (1), is reported. The compound is formed with three 2-methylimidazolium cations and a fully deprotonated trimesic acid. The structure is disordered over two orientations, which were refined using a split model (90.99: 9.01occupancy ratio). Analysis of bond distances and angles reveals the differences and similarities between compound 1 and the previously published 2-methyl-1H-imidazol-3-ium 3,5-dicarboxybenzoate structure [Baletska et al., (2023#). Acta Cryst. E79, 1088–1092] and tris(2-methyl-1H- imidazol-3-ium) 5-carboxybenzene-1,3-dicarboxylate 3,5-dicarboxybenzoate [Asprilla-Herrera et al. (2025#). Acta Cryst. E81, 303–309], as well as the neutral counterparts of the ions [Tothadi et al. (2020#). ACS Appl. Mater. Interfaces, 12, 15588–15594; Hachuła et al. (2010#). J. Chem. Crystallogr.40, 201–206]. The crystal packing analysis reveals the formation of hydrogen-bonded two-dimensional networks perpendicular to the [111] vector, where neighbouring planes interact via extensive π–π stacking.

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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.