Information card for entry 7248106

Structure parameters

• Formula: C5 H5 Cl N8 O8
• Calculated formula: C5 H5 Cl N8 O8
• SMILES: Cl(=O)(=O)(=O)[O-].O=N(=O)c1c2[nH+]c(N)nc(N)n2nc1N(=O)=O
• Title of publication: Assembly of thermostable fused compounds with oxidizers for laser-ignited energetic materials
• Authors of publication: Lv, Hongyu; Song, Siwei; Yin, Dangyue; Jiang, Xiue; Li, Yang; Li, Zhiwei; Ao, Wen; Wang, Yi; Zhang, Qinghua
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1738 - 1746
• a: 7.2532 ± 0.0004 Å
• b: 12.1486 ± 0.0008 Å
• c: 13.3337 ± 0.0008 Å
• α: 90°
• β: 104.28 ± 0.002°
• γ: 90°
• Cell volume: 1138.61 ± 0.12 ų
• Cell temperature: 181 K
• Ambient diffraction temperature: 181 K
• Number of distinct elements: 5
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No