Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/20535
Title: Crystal structure of 5-amino-4H-1,2,4-triazol-1-ium pyrazine-2-carboxylate: an unexpected salt arising from the decarboxylation of both precursors
Author: Fernandes, Jose A.
Liu, Bing
Tome, Joao P. C.
Cunha-Silva, Luis
Almeida Paz, Filipe A.
Keywords: MOLECULAR CO-CRYSTALS
CARBOXYLIC-ACIDS
IONIC LIQUIDS
3-AMINO-1,2,4-TRIAZOLE
COCRYSTALS
ADDUCTS
3-AMINO-1H-1,2,4-TRIAZOLE
2-AMINOPYRIMIDINE
3-HYDROXYPYRIDINE
Issue Date: 2015
Publisher: INT UNION CRYSTALLOGRAPHY
Abstract: Both the 3-amino-2H,4H-1,2,4-triazolium cation and the pyrazine-2-carboxylate anion in the title salt, C2H5N4+center dot C5H3N2O2-, were formed by an unexpected decarboxylation reaction, from 5-amino-1H-1,2,4-triazole-3-carboxylic acid and pyrazine-2,3-dicarboxylic acid, respectively. The dihedral angle between the pyrazine ring (r.m.s. deviation = 0.008 angstrom) and the carboxylate group in the anion is 3.7 (3)degrees. The extended structure of the salt contains a supramolecular zigzag tape in which cations and anions are engaged in strong and highly directional N-H center dot center dot center dot N,O hydrogen bonds, forming R-2(2)(8) and R-2(2)(9) graph-set motifs. The packing between the tapes is mediated by pi-pi stacking interactions between the triazole and pyrazine rings.
Peer review: yes
URI: http://hdl.handle.net/10773/20535
DOI: 10.1107/S205698901501172X
ISSN: 2056-9890
Publisher Version: 10.1107/S205698901501172X
Appears in Collections:CICECO - Artigos



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