Information card for entry 7207299

Structure parameters

• Formula: C4 H7 N9 O2
• Calculated formula: C4 H7 N9 O2
• SMILES: O=N(=O)c1[n-]nnn1.n1(n[n+](N)cc1)C
• Title of publication: Energetic salts based on 1-amino-1,2,3-triazole and 3-methyl-1-amino-1,2,3-triazole
• Authors of publication: Lin, Qiu-Han; Li, Yu-Chuan; Li, Ya-Yu; Wang, Zhu; Liu, Wei; Qi, Cai; Pang, Si-Ping
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 666
• a: 7.736 ± 0.007 Å
• b: 9.684 ± 0.009 Å
• c: 12.512 ± 0.011 Å
• α: 100.163 ± 0.015°
• β: 98.071 ± 0.011°
• γ: 100.744 ± 0.009°
• Cell volume: 891.8 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0765
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No