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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

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.

Keywords

Hydrogen Reflection Crystal Structure Hydrogen Atom Diffraction Analysis 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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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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