Information card for entry 7063148

Structure parameters

• Formula: C5 H6 N10 O4
• Calculated formula: C5 H6 N10 O4
• SMILES: c1(N(=O)=O)nc(N)n(Cn2c(nc(n2)N(=O)=O)N)n1
• Title of publication: A heat-resistant explosive featuring an N,N′-ethylene bridged 1,2,4-1H-triazole fused ring
• Authors of publication: Wang, Shaoqing; Li, Congcong; Li, Shaojia; Yin, Hongquan; Ma, Qing; Chen, Fu-Xue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 7562 - 7565
• a: 11.6674 ± 0.0008 Å
• b: 7.3765 ± 0.0005 Å
• c: 11.8952 ± 0.0007 Å
• α: 90°
• β: 93.965 ± 0.002°
• γ: 90°
• Cell volume: 1021.3 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No