Information card for entry 1573394

Structure parameters

• Formula: C7 H5 N7 O5
• Calculated formula: C7 H5 N7 O5
• SMILES: c1(c(cc(c2c1c(nn(n2)=O)N)N(=O)=O)N(=O)=O)N
• 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: 5.8169 ± 0.0003 Å
• b: 10.8115 ± 0.0005 Å
• c: 15.0344 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 945.5 ± 0.08 ų
• Cell temperature: 102 K
• Ambient diffraction temperature: 102 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No