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Synthesis, Crystal Structure and Thermal Behavior of GZTO·H 2 O
Author(s) -
Zhong Yitang,
Huang Jie,
Song Jirong,
Xu Kang,
Zhao Dan,
Wang Liqin,
Zhang Xinyu
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180243
Subject(s) - orthorhombic crystal system , chemistry , thermal decomposition , exothermic reaction , diffractometer , isothermal process , single crystal , crystal structure , decomposition , crystallography , exothermic process , evaporation , crystal (programming language) , chemical process of decomposition , organic chemistry , physics , adsorption , computer science , programming language , thermodynamics
Guanidimium‐4,4‐azo‐1‐hydro‐1,2,4‐triazol‐5‐one (GZTO·H 2 O) was synthesized from 4‐amino‐1,2,4‐triazol‐5‐one as a starting material by two‐step including oxidation coupling using acid KMnO 4 and reaction with (NH 2 ) 2 CNH·HNO 3 (GN) in KOH solution. The single crystal of the title compound was obtained by slow evaporation method at room temperature, and its structure was firstly determined with X‐ray single‐crystal diffractometer. It is a orthorhombic crystal, space group Pbca with cell dimensions of a =1.0459(2) nm, b =1.3584(3) nm, c =1.6103(3) nm, α =90.00(10)°, β =90.00(11)°, γ =90.00(11)°, V =2.2878(8) nm 3 , Z =8, D c =1.587 g·cm −3 , F (000)=1136, µ =0.132 mm −1 , R 1 =0.0455, wR 2 =0.1397. The thermal behavior of GZTO·H 2 O was studied under a non‐isothermal condition by DSC‐TGA method, and its thermal decomposition process can be divided into three stages, and the first stage is an intense exothermic decomposition process. The second stage and the third stage are slow exothermic decomposition processes. The critical temperature of thermal explosion is 237.74°C.