Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene

1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283(4) nm, b=0.7713(5) nm, c=1.2280(8) nm, α=β=γ=90°, V=0.5950(7) nm³, D_c=1.821 g/cm³, μ=0.171 mm^-1, F(000)=336, Z=4, R₁=0.0489, and wR₂=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311+G(d), MP2/6-311+ G(d) and B3LYP/6-311+G(d) methods, and the atomic charges and natural bond orbital were analyzed.