Information card for entry 7061664

Structure parameters

• Formula: C4 H N7 O7
• Calculated formula: C4 H N7 O7
• Title of publication: Simple methods for the introduction of nitrate ester, amino and diazo-oxide substituents into dinitromethylpyrazole
• Authors of publication: Zhang, Xiya; Lin, Xiangyang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 14186 - 14191
• a: 5.4325 ± 0.0003 Å
• b: 13.6955 ± 0.0008 Å
• c: 12.3557 ± 0.0007 Å
• α: 90°
• β: 93.876 ± 0.002°
• γ: 90°
• Cell volume: 917.17 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No