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

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.
• 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.