5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate

被引：7

作者：

Fernandes, Jose A. ^{[1
]}

Liu, Bing ^{[1
,2
]}

Tome, Joao P. C. ^{[3
]}

Cunha-Silva, Luis ^{[2
]}

Almeida Paz, Filipe A. ^{[1
]}

机构：

[1] Univ Aveiro, Dept Chem, CICECO, P-3810193 Aveiro, Portugal

[2] Univ Porto, REQUIMTE, Dept Quim & Bioquim, Fac Ciencias, P-4169007 Oporto, Portugal

[3] Univ Aveiro, Dept Chem, QOPNA, P-3810193 Aveiro, Portugal

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE | 2011年 / 67卷

关键词：

HYDROTHERMAL SYNTHESIS; COORDINATION POLYMERS; ACID; FRAMEWORK;

D O I：

10.1107/S160053681102811X

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The asymmetric unit of the title compound, C3H4N4O2 center dot-0.5H(2)O, comprises two whole molecules of 5-amino-1H-1,2,4-triazole-3-carboxylic acid in its zwitterionic form (proton transfer occurs from the carboxylic acid group to the N heteroatom at position 1), plus one water molecule of crystallization. The organic moieties are disposed into supramolecular layers linked by N-H center dot center dot center dot O and N-H center dot center dot center dot N hydrogen bonds parallel to the bc plane. Additional O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds involving the water molecules and the organic molecules lead to the formation of double-deck supramolecular arrangements which are interconnected along the a axis via pi-pi stacking [centroid-centroid distance = 3.507 (3) angstrom].

引用

页码：O2073 / U868

页数：12

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