Work

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

Year: 2024

Type: article

Abstract: The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C 2 H 5 N 5 ·H 2 O, was synthesized in the presence of sodium perchlorate. The evaporation of H 2 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 P 2 1 / 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.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989024009265

Authors: Kazuki Inoue, Shun Nakami, Mieko Kumasaki, Shinya Matsumoto

Institution: Yokohama National University

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

OpenAlex ID: W4403339995