Information card for entry 7212337

Structure parameters

• Chemical name: 1,5-diamino-1H-tetrazol-4-ium 5-nitrotetrazol-1-ide
• Formula: C2 H5 N11 O2
• Calculated formula: C2 H5 N11 O2
• SMILES: n1(nn[nH+]c1N)N.[n-]1nnnc1N(=O)=O
• Title of publication: Energetic 1,5-diamino-4H-tetrazolium nitro-substituted azolates
• Authors of publication: Tao, Guo-Hong; Guo, Yong; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 15
• Pages of publication: 2999
• a: 15.236 ± 0.0006 Å
• b: 10.8257 ± 0.0004 Å
• c: 20.7997 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3430.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No