{"title":"Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate","authors":"Kazuki Inoue , Shun Nakami , Mieko Kumasaki , Shinya Matsumoto","doi":"10.1107/S2056989024009265","DOIUrl":null,"url":null,"abstract":"<div><div>1<em>H</em>-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.</div></div><div><div>The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C<sub>2</sub>H<sub>5</sub>N<sub>5</sub>·H<sub>2</sub>O, was synthesized in the presence of sodium perchlorate. The evaporation of H<sub>2</sub>O 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 <em>P</em>2<sub>1</sub>/<em>c</em> 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1161-1164"},"PeriodicalIF":0.6000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660476/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989024002524","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
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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.
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.
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