Molecular and crystal structures of 2,4,6-trinitro-N-methyl-N-nitroaniline |
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| Authors: | N. E. Zhukhlistova W. W. Prezdo A. S. Bykova |
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| Affiliation: | (1) Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333, Russia;(2) Institute of Chemistry, Pedagogical University, ul. Checinska 5, Kielce, 25-020, Poland;(3) Kharkov State Polytechnical University, ul. Frunze 21, Kharkov, 61-002, Ukraine |
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| Abstract: | The structure of single crystals of 2,4,6-trinitro-N-methyl-N-nitroaniline C7H5N5O8 (I) is determined by X-ray diffraction analysis. The unit cell parameters are a = 14.137(3) Å, b = 10.621(2) Å, c = 7.376(2) Å, γ = 95.19 (5)°, space group P21/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 > 2σ(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)°. The NO2groups that are bonded to the aromatic nucleus of the molecule are also rotated relative to this plane. |
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