Synthesis, crystal structure and quantum chemistry of C₃N ₂H₅⁺C₆N₃O ₇H₂^-

C₃N₂H₅⁺C₆N ₃O₇H₂^- was prepared by mixing imidazole ethanol solution and picric acid (PA)ethanol solution. Single crystals suitable for X-ray measurement were cultured at room temperature. The crystal is rhombic system, space group Pbca with crystal parameters of a= 0. 8950 nm, b=1. 3474(3)nm, c = 2. 0164nm, α=β=γ= 90°, V = 2. 4317(3) nm³, D_c=1.624g/cm³ Z = 8, F (000) = 1216. The theoretical investigation of the title compound as a structure unit was carried out by HF/6-311 + G(d) and B3LYP/6-311+G(d) methods in Gaussian 03 package, and the atomic net charges and the population analysis was discussed.