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Redetermination of cyclo-trimethyl­ene­trinitramine

The redetermined structure of 1,3,5-trinitro-1,3,5-triaza­cyclo­hexane, C(3)H(6)N(6)O(6), at 90 (2) K has ortho­rhom­bic (Pbca) symmetry. It is of inter­est with respect to energetic compounds. The structure was originally investigated through X-ray diffraction by Hultgren [(1936). J. Chem. Phys. 4,...

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Detalles Bibliográficos
Autores principales: Hakey, Patrick, Ouellette, Wayne, Zubieta, Jon, Korter, Timothy
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2962061/
https://www.ncbi.nlm.nih.gov/pubmed/21203145
http://dx.doi.org/10.1107/S1600536808019727
Descripción
Sumario:The redetermined structure of 1,3,5-trinitro-1,3,5-triaza­cyclo­hexane, C(3)H(6)N(6)O(6), at 90 (2) K has ortho­rhom­bic (Pbca) symmetry. It is of inter­est with respect to energetic compounds. The structure was originally investigated through X-ray diffraction by Hultgren [(1936). J. Chem. Phys. 4, 84]. Later X-ray investigations were completed by McCrone [(1950). Anal. Chem. 22, 954–955] and Harris, Reed & Gluyas [(1959). AFOSR-TR-59-165 Ohio State University Research Foundation, Columbus, Ohio, USA]. A single-crystal neutron diffraction study was performed by Choi & Prince [(1972). Acta Cryst. B28, 2857–2862] to ascertain the H-atom positions, which had not been defined by the earlier X-ray diffraction studies. All previous studies were performed at or near room temperature. The structure provided is the α polymorph of the title compound. The ring atoms are arranged in the chair conformation with two nitro groups occupying pseudo-equatorial positions and the remaining nitro group is axial. The crystal packing is stabilized by close intramolecular interactions from one H atom in each methylene group to O atoms of adjacent nitro groups, ranging from 2.251 to 2.593 Å.