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
- Naval Research Lab. (NRL), Washington, DC (United States). Center for Biomolecular Science and Engineering
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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 mainly sp2-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.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Naval Research Lab. (NRL), Washington, DC (United States)
- Sponsoring Organization:
- USDOE; Office of Naval Research (ONR) (United States); American Society for Engineering Education (ASEE); USDOD
- Grant/Contract Number:
- AC52-06NA25396; N00014–15-WX-0–0149
- OSTI ID:
- 1463495
- Report Number(s):
- LA-UR-18-21294
- Journal Information:
- Acta Crystallographica. Section E, Crystallographic Communications, Vol. 73, Issue 7; ISSN 2056-9890
- Publisher:
- International Union of CrystallographyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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