Information card for entry 7225299

Structure parameters

• Chemical name: 4-Amino-1,2,4-triazolium 2,2,2-trinitroethyl nitrocarbamate
• Formula: C5 H7 N9 O10
• Calculated formula: C5 H7 N9 O10
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)COC(=O)N=N([O-])=O.Nn1c[nH+]nc1
• 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: 6.0529 ± 0.001 Å
• b: 9.9796 ± 0.0017 Å
• c: 11.0845 ± 0.0018 Å
• α: 77.305 ± 0.003°
• β: 82.986 ± 0.003°
• γ: 80.736 ± 0.003°
• Cell volume: 642.06 ± 0.18 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0624
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No