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Related Experiment Videos

5-Nitro-2-nitromethyl-2H-1,2,3,4-tetrazole.

A D Vasiliev1, A M Astachov, O A Golubtsova

  • 1Institute of Physics, Krasnoyarsk State University, Krasnoyarsk 660036, Russia. adva@iph.krasn.ru

Acta Crystallographica. Section C, Crystal Structure Communications
|October 6, 2001
PubMed
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This study details the crystal structure of a novel compound, C(2)H(2)N(6)O(4). Its molecular structure features a tetrazole ring, a nitromethyl group, and a nitro group with specific spatial arrangements and intermolecular interactions.

Area of Science:

  • Crystallography
  • Molecular structure determination
  • Organic chemistry

Background:

  • Understanding the precise arrangement of atoms and functional groups in novel molecules is crucial for predicting their properties.
  • The study of energetic materials often involves analyzing the interplay between functional groups like nitro and tetrazole rings.
  • Crystal packing forces significantly influence the macroscopic behavior of chemical compounds.

Purpose of the Study:

  • To elucidate the three-dimensional molecular structure of the title compound, C(2)H(2)N(6)O(4).
  • To describe the spatial orientation of the tetrazole ring, nitromethyl group, and nitro group within the molecule.
  • To investigate the intermolecular interactions governing crystal packing.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.

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  • Analysis of bond lengths, bond angles, and dihedral angles to describe molecular conformation.
  • Examination of intermolecular contacts, such as van der Waals forces, to understand crystal packing.

    • Main Results:

    • The molecule C(2)H(2)N(6)O(4) comprises three planar fragments: a tetrazole ring, a nitromethyl group, and a nitro group.
    • The nitro group and tetrazole ring are coplanar, while the nitromethyl group is oriented nearly orthogonally.
    • Crystal lattice is stabilized by van der Waals interactions between molecules.

    Conclusions:

    • The described molecular geometry and crystal packing provide a fundamental understanding of C(2)H(2)N(6)O(4).
    • This structural information is essential for further research into the potential applications of this compound, possibly in materials science.
    • The orthogonal orientation of the nitromethyl group may influence the compound's reactivity and energetic properties.