Information card for entry 7206059

Structure parameters

• Common name: 1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5- dinitropyrazol-1-ide
• Chemical name: 1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5-dinitropyrazol-1-ide
• Formula: C5 H9 N11 O4
• Calculated formula: C5 H9 N11 O4
• SMILES: n1(nn[n+](c1N)C)N.[n-]1nc(c(c1N(=O)=O)N)N(=O)=O
• Title of publication: 4-Amino-3,5-dinitropyrazolate salts—highly insensitive energetic materials
• Authors of publication: Zhang, Yanqiang; Huang, Yangen; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 6891
• a: 6.7105 ± 0.0009 Å
• b: 11.6875 ± 0.0015 Å
• c: 15.534 ± 0.002 Å
• α: 79.793 ± 0.002°
• β: 85.714 ± 0.002°
• γ: 74.038 ± 0.002°
• Cell volume: 1152.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No