Synthesis, single crystal structure and characterization of pentanitromonoformylhexaazaisowurtzitane

Pentanitromonoformylhexaazaisowurtzitane (PNMFIW) was synthesized by the nitrolysis of tetraacetyldiformylhexaazaisowurtzitane (TADFIW) in mixed nitric and sulfuric acids and structurally characterized by element analysis, FT-IR, MS and ¹H NMR. Single crystals of PNMFIW were grown from aqueous solution employing the technique of controlled evaporation. PNMFIW belongs to the orthorhombic system having four molecules in the unit cell, with space group P2(1)2(1)2(1) and the lattice parameters a = 8.8000(18) Å, b = 12.534(2) Å, and c = 12.829(3) Å. The calculated density reaches 1.977 g/cm³ at 93 K, while the experimental density is 1.946 g/cm³ at 20 °C. The calculated detonation velocity and pressure of PNMFIW according to the experimental density are 9195.76 m/s and 39.68 GPa, respectively. PNMFIW is insensitive compared with ε-HNIW through drop hammer impact sensitivity test.