Crystallography Reports

, Volume 47, Issue 1, pp 65–68 | Cite as

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

  • N. E. Zhukhlistova
  • W. W. Prezdo
  • A. S. Bykova
Structure of Organic Compounds


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.


Hydrogen Reflection Crystal Structure Hydrogen Atom Diffraction Analysis 
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Copyright information

© MAIK "Nauka/Interperiodica" 2002

Authors and Affiliations

  • N. E. Zhukhlistova
    • 1
  • W. W. Prezdo
    • 2
  • A. S. Bykova
    • 3
  1. 1.Shubnikov Institute of CrystallographyRussian Academy of SciencesMoscowRussia
  2. 2.Institute of ChemistryPedagogical UniversityKielcePoland
  3. 3.Kharkov State Polytechnical UniversityKharkovUkraine

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