Information card for entry 7160987

Structure parameters

• Formula: C5 H6 Cl N9 O5
• Calculated formula: C5 H6 Cl N9 O5
• Title of publication: One-step amino-to-nitro transformation of carbonyl-containing fused-ring energetic compounds in nitric acid.
• Authors of publication: Miao, Xiangyan; Yu, Jiyuan; Li, Yuchuan; Pang, Siping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 7
• Pages of publication: 1481 - 1487
• a: 7.8115 ± 0.0003 Å
• b: 10.1175 ± 0.0005 Å
• c: 13.4986 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1066.83 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No