Acta Cryst. (2006). E62, o1449-o1451  [ doi:10.1107/S1600536806008737 ]

An independent refinement of H-atom coordinates from laboratory X-ray powder data in tetraformaltrisazine

D. V. Albov, A. Jassem and A. I. Kuznetsov

Abstract: The structure of centrosymmetric tetraformaltrisazine (systematic name: 1,2,3,4,5,6,7,8-octahydro-1,2,4,5-tetrazino[1,2-a][1,2,4,5]tetrazine), C₄H₁₂N₆, has been solved by simulated annealing from X-ray laboratory powder data and refined by Rietveld refinement without any restraints for non-H atoms. The coordinates of H atoms forming hydrogen bonds were refined independently. Tetraformaltrisazine can be used as a biologically active compound.

Online 17 March 2006

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