Crystal structure, thermal properties and detonation characterization of bis­(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride

Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride (BATZM·Cl 2 or C 5 H 10 N 8 2+ ·2Cl -) was synthesized and crystallized, and the crystal structure was characterized by single-crystal X-ray diffraction; it belongs to the space group C2/c (monoclinic) with Z = 4. The structure of BATZM·Cl 2 can be described as a V-shaped mol­ecule with reasonable chemical geometry and no disorder, and its one-dimensional structure can be described as a rhombic helix. The specific molar heat capacity (C p,m) of BATZM·Cl 2 was determined using the continuous C p mode of a microcalorimeter and theoretical calculations, and the C p,m value is 276.18 J K -1  mol -1 at 298.15 K. The relative deviations between the theoretical and experimental values of C p,m, H T - H 298.15K and S T - S 298.15K of BATZM·Cl 2 are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM·Cl 2 were estimated using the nitro­gen equivalent equation according to the experimental density; BATZM·Cl 2 has a higher detonation velocity (7143.60 ± 3.66 m s -1) and detonation pressure (21.49 ± 0.03 GPa) than TNT. The above results for BATZM·Cl 2 are com­pared with those of bis­(5-amino-1,2,4-triazol-3-yl)methane (BATZM) and the effect of salt formation on them is discussed. ©