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 C=NH•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)
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