Molecular and crystal structures of 2,4,6-trinitro-N-methyl-N-nitroaniline

The structure of single crystals of 2,4,6-trinitro-N-methyl-N-nitroaniline C7H5N5O8 (1) is determined by X-ray diffraction analysis. The unit cell parameters are a = 14.137(3) Angstrom, b = 10.621(2) Angstrom, c = 7.376(2) Angstrom, gamma = 95.19 (5)degrees, space group P2(1)/b, and Z = 4. The structure is solved by the direct method and refined in the anisotropic approximation to R = 0.051 for 1917 reflections with I > 2sigma(I). All hydrogen atoms are located and refined in the isotropic approximation. The carbon skeleton of the aromatic nucleus of the molecule tends to adopt the C(2),C(5)-boat conformation. The angle of rotation of the planar NNO2 group with respect to the plane of the six-membered ring is 123.1(2)degrees. The NO2 groups that are bonded to the aromatic nucleus of the molecule are also rotated relative to this plane. (C) 2002 MAIK Nauka/Interperiodica.