Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-10-01 DOI:10.1107/S2056989024009265

Kazuki Inoue , Shun Nakami , Mieko Kumasaki , Shinya Matsumoto

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引用次数: 0

Abstract

1H-1,2,4-Triazole-3,5-diamine monohydrate was synthesized and its crystal structure was determined. Two 3,5-diamino-1,2,4-triazole molecules form mutual hydrogen bonds.

The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C₂H₅N₅·H₂O, was synthesized in the presence of sodium perchlorate. The evaporation of H₂O from its aqueous solution resulted in anhydrous DATA, suggesting that sodium perchlorate was required to precipitate the DATA hydrate. The DATA hydrate crystallizes in the P2₁/c space group in the form of needle-shaped crystals with one DATA and one water molecule in the asymmetric unit. The water molecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the intermolecular interactions originate from H⋯O contacts derived from the incorporation of the water molecules.

查看原文本刊更多论文

1h -1,2,4-三唑-3,5-二胺一水化合物的合成及晶体结构。

在高氯酸钠的存在下合成了标题化合物，即3,5-二氨基-1,2,4-三唑（DATA）的水合物C2H5N5·H2O。水溶液中H2O的蒸发导致无水的DATA，这表明需要高氯酸钠沉淀DATA水合物。DATA水合物在P21/c空间群中以一个DATA和一个水分子为不对称单元的针状晶体的形式结晶。水分子在晶体结构中形成三维网络。Hirshfeld表面分析显示，8.5%的分子间相互作用源于水分子结合产生的H⋯O接触。

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.

Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-di­amine monohydrate

Abstract

Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate