Information card for entry 4130466

Structure parameters

• Formula: C4 H11 N9 O9
• Calculated formula: C4 H11 N9 O9
• SMILES: n1c(n[nH]c1C(=N([O-])=O)N(=O)=O)C(=N([O-])=O)N(=O)=O.[NH4+].[NH4+].O
• 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: 19.255 ± 0.003 Å
• b: 8.1379 ± 0.0013 Å
• c: 7.8604 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1231.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No