Information card for entry 1573393

Structure parameters

• Formula: C9 H7 N7 O5
• Calculated formula: C9 H7 N7 O5
• SMILES: O=n1nc2c(c(n1)N)cc(N(=O)=O)cc2N(=O)=O.N#CC
• Title of publication: 4-Amino-1,2,3-triazine 2-oxide: a promising structural unit for the design and synthesis of novel energetic materials with good thermal stability and low impact sensitivity
• Authors of publication: Cai, Ziwu; Shi, Junhao; Yu, Qian; Jiang, Tianyu; Zhang, Wenquan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 302 - 310
• a: 10.556 ± 0.002 Å
• b: 5.7279 ± 0.0012 Å
• c: 21.606 ± 0.005 Å
• α: 90°
• β: 97.049 ± 0.008°
• γ: 90°
• Cell volume: 1296.5 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1126
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No