Information card for entry 4130467

Structure parameters

• Formula: C4 H6 N8 O8
• Calculated formula: C4 H6 N8 O8
• SMILES: O=N(=O)C(=N([O-])=O)C1=NNC(N1)=C(N(=O)=O)N(=O)=O.[NH4+]
• Title of publication: Energetic Salts Based on 3,5-Bis(dinitromethyl)-1,2,4-triazole Monoanion and Dianion: Controllable Preparation, Characterization, and High Performance.
• Authors of publication: Zhang, Jiaheng; Dharavath, Srinivas; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7500 - 7503
• a: 4.7794 ± 0.0009 Å
• b: 16.946 ± 0.003 Å
• c: 12.51 ± 0.002 Å
• α: 90°
• β: 99.82 ± 0.003°
• γ: 90°
• Cell volume: 998.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.157
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No