Information card for entry 2242195

Structure parameters

• Chemical name: Diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
• Formula: C4 H14 N12 O3
• Calculated formula: C4 H14 N12 O3
• SMILES: [n-]1nnnc1CN(Cc1[n-]nnn1)N(=O)=O.O.[NH4+].[NH4+]
• Title of publication: Crystal structures of the three closely related compounds: bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
• Authors of publication: Mitchell, Lauren A.; Imler, Gregory H.; Parrish, Damon A.; Deschamps, Jeffrey R.; Leonard, Philip W.; Chavez, David E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1056 - 1061
• a: 7.5893 ± 0.0011 Å
• b: 7.6077 ± 0.0011 Å
• c: 11.2319 ± 0.0015 Å
• α: 85.564 ± 0.004°
• β: 85.555 ± 0.004°
• γ: 65.007 ± 0.004°
• Cell volume: 585.29 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes