Synthesis and crystal structure of a nitrogen-rich compound: 3,5-diazido-1,2,4-triazole

The compound of 3,5-diazido-1,2,4-triazole was synthesized by the reaction of 2,5,2',5'-tetrachloro-1,1'-azo-1,3,4-triazole with sodium azide at 50℃. Its crystal structure was determined by single-crystal X-ray diffraction. It crystallizes in monoclinic, space group Cc with a=1.212 4(2) nm, b=2.342 4(5) nm, c=0.804 74(16) nm, β=125.56(3)°, V=1.859 3(6) nm³, Z=4, C₂HN₉, Mr=151.04, D_c=1.62 g/cm³, F=(000)912 and μ (MoKa)=0.129 mm^-1, the final R=0.039 7 and wR=0.087 4. X-ray analysis indicates a stronger intermolecular hydrogen bonding, leading to the formation of a trimmer, containing a nine-membered cyclic ring with graph-set R₃³(9) in the compound.