Information card for entry 7225300

Structure parameters

• Chemical name: 3-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.Nc1[nH]nc[nH+]1
• 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: 29.106 ± 0.004 Å
• b: 7.0395 ± 0.0009 Å
• c: 6.465 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.6 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0438
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No