Information card for entry 7203833

Structure parameters

• Common name: Tetrazole triazole
• Formula: C5 H8 N10 O4
• Calculated formula: C5 H8 N10 O4
• SMILES: c1(C)n(N)nn[n+]1C.c1(N(=O)=O)[n-]nc(n1)N(=O)=O
• Title of publication: Energetic salts of substituted 1,2,4-triazolium and tetrazolium 3,5-dinitro-1,2,4-triazolates
• Authors of publication: Hong Xue; Brendan Twamley; Jean'ne M. Shreeve
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 3459
• a: 6.8731 ± 0.0004 Å
• b: 14.3073 ± 0.0008 Å
• c: 22.1427 ± 0.0012 Å
• α: 90°
• β: 90.446 ± 0.001°
• γ: 90°
• Cell volume: 2177.3 ± 0.2 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No