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Synthesis and crystal structure of β-hexanitrohexaazaisowurtzitane


A polycyclic caged compound with high strain—hexanitrohexaazaisowurtzitane (HNIW)—has been synthesized via a three-step reaction: condensation, hydrogenolysis debenzylation and nitrolysis, starting with benzylamine and glyoxal. HNIW is the most powerful high energy density compound (HEDC) ever tested. β-HNIW possesses a caged structure consisting of two five-membered rings and one six-membered ring with a nitro group attached to each of the six bridging nitrogens. The nitro group lies basically within a plane. The lengths of C—C bonds of β-HNIW range from 0. 156 nm to 0.159 nm, 0.002–0.005 nm longer than the sp3 C-C bond. The β-HNIW’s crystal belongs to orthorhombic system and space groupPca21 with parameters:a = 0.9670 (2),b = 1.1616 (2),c = 1.3032 (3) nm;V = 1.4638(5) nm3,Z = 4; Dc = 1.989 g/cm3 and Dm = 1.982 g/cm3.

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Project supported by the Advanced Research Funds (12060451867) from the Commission of Science and Technology for National Defence.

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Ou, Y., Jia, H., Xu, Y. et al. Synthesis and crystal structure of β-hexanitrohexaazaisowurtzitane. Sc. China Ser. B-Chem. 42, 217–224 (1999).

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  • hexanitrohexaazaisowurtzitane
  • high energy density compound
  • explosive
  • crystal structure