Crystal structures of the three closely related compounds: bis[(1H-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1H-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate

Author:

Mitchell Lauren A.,Imler Gregory H.,Parrish Damon A.,Deschamps Jeffrey R.,Leonard Philip W.,Chavez David E.

Abstract

In the molecule of neutral bis[(1H-tetrazol-5-yl)methyl]nitramide, (I), C4H6N10O2, there are two intramolecular N—H...O hydrogen bonds. In the crystal, N—H...N hydrogen bonds link molecules, forming a two-dimensional network parallel to (-201) and weak C—H...O, C—H...N hydrogen bonds, and intermolecular π–π stacking completes the three-dimensional network. The anion in the molecular salt, triaminoguanidinium 5-({[(1H-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, (II), CH9N6+·C4H5N10O2, displays intramolecular π–π stacking and in the crystal, N—H...N and N—H...O hydrogen bonds link the components of the structure, forming a three-dimensional network. In the crystal of diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate, (III), 2NH4+·C4H4N10O22−·H2O, O—H...N, N—H...N, and N—H...O hydrogen bonds link the components of the structure into a three-dimensional network. In addition, there is intermolecular π–π stacking. In all three structures, the central N atom of the nitramide is mainlysp2-hybridized. Bond lengths indicate delocalization of charges on the tetrazole rings for all three compounds. Compound (II) was found to be a non-merohedral twin and was solved and refined in the major component.

Funder

Office of Naval Research

the Naval Research Laboratory

the American Society for Engineering Education

Department of Defense (DOD) at Los Alamos National Laboratory (LANL

Publisher

International Union of Crystallography (IUCr)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

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