Information card for entry 7225301

Structure parameters

• Chemical name: Ammonium 2,2,2-trinitroethyl nitrocarbamate
• Formula: C3 H8 N6 O11
• Calculated formula: C3 H8 N6 O11
• SMILES: C(COC(=O)N=N([O-])=O)(N(=O)=O)(N(=O)=O)N(=O)=O.[NH4+].O
• Title of publication: Oxygen-rich anion based energetic salts with high detonation performances
• Authors of publication: Li, Ying; Huang, Haifeng; Lin, Xiangyang; Pan, Renming; Yang, Jun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.7423 ± 0.0016 Å
• b: 6.4498 ± 0.0007 Å
• c: 12.4148 ± 0.0013 Å
• α: 90°
• β: 102.507 ± 0.002°
• γ: 90°
• Cell volume: 1152.4 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0451
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No