Information card for entry 7160988

Structure parameters

• Formula: C4 H4 N6 O5
• Calculated formula: C4 H4 N6 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: 11.1923 ± 0.001 Å
• b: 5.1853 ± 0.0004 Å
• c: 13.3376 ± 0.0012 Å
• α: 90°
• β: 94.83 ± 0.004°
• γ: 90°
• Cell volume: 771.3 ± 0.11 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1215
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No