Huaxiong Chen

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 (1)H 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)A, b=12.534(2)A, and c=12.829(3)A. The calculated density reaches 1.977 g/cm(3) at 93 K, while the experimental density is 1.946 g/cm(3) at 20 degrees C. The calculated detonation velocity and pressure of PNMFIW according to the experimental density are 9195.76 m/s and 39.68G Pa, respectively. PNMFIW is insensitive compared with epsilon-HNIW through drop hammer impact sensitivity test.

10-Formyl-2,4,6,8,12-penta­nitro-2,4,6,8,10,12-hexa­azatetra­cyclo­[5.5.0.03,11.05,9]dodeca­ne

The title compound, C7H7N11O11 (PNMFIW), is a caged heterocycle substituted with five nitro and one formyl groups. It is related to the hexaazaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while a nitro group and a formyl are attached to the two N atoms of the six-membered ring.

4,10-Diformyl-2,6,8,12-tetra­nitro-2,4,6,8,10,12-hexa­azatetra­cyclo­[5.5.0.05,9.03,11]dodeca­ne

The title compound TNDFIW, C8H8N10O10, is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexaazaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C—C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m−3.

10-Formyl-2,4,6,8,12-penta­nitro-2,4,6,8,10,12-hexa­azatetra­cyclo­[5.5.0.05,9.03,11]dodecane acetone solvate

The title compound, C7H7N11O11·C3H6O, consisting of one molecule of 10-formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05,9.03,11]dodecane (pentanitromonoformylhexaazaisowurtzitane, PNMFIW) and one acetone solvent molecule, is a member of the caged hexaazaisowurtzitane family. PNMFIW has a cage structure which is constructed from one six-membered and two five-membered rings which are linked by a C—C bond, thus creating two seven-membered rings. In the PNMFIW molecule, one formyl group is bonded to the N heteroatom of the six-membered cycle, and five nitro groups are appended to other five N heteroatom of the caged structure. The acetone solvent molecule is arranged beside a five-membered plane of PNMFIW with an O atom and an H atom close (with respect to the sum of the van der Waals radii) to the neighbouring nitro O atom [O⋯O = 2.957 (3) and 2.852 (3) Å; O⋯ H = 2.692 (2), 2.526 (3) and 2.432 (3) Å].