title: Synthesis, single crystal structure and characterization of pentanitromonoformylhexaazaisowurtzitane.
abstract: 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.
authors.affiliation: School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China.
authors.forename: Huaxiong
authors.initials: H
authors.lastname: Chen
authors.forename: Shusen
authors.initials: S
authors.lastname: Chen
authors.forename: Lijie
authors.initials: L
authors.lastname: Li
authors.forename: Qingze
authors.initials: Q
authors.lastname: Jiao
authors.forename: Tianyu
authors.initials: T
authors.lastname: Wei
authors.forename: Shaohua
authors.initials: S
authors.lastname: Jin
mesh_terms: D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods; D004563:Electrochemistry / Q000379:methods; D006576:Heterocyclic Compounds, 4 or More Rings / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D013058:Mass Spectrometry / Q000379:methods; D015394:Molecular Structure; D009574:Nitro Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013464:Sulfuric Acids / Q000737:chemistry; D013696:Temperature
chemical_list: D006576:Heterocyclic Compounds, 4 or More Rings; D009574:Nitro Compounds; D013464:Sulfuric Acids; C548968:pentanitromonoformylhexaazaisowurtzitane; D009584:Nitrogen; C033158:sulfuric acid