Information card for entry 2200527

Structure parameters

• Formula: C4 H4 N4 O7
• Calculated formula: C4 H4 N4 O7
• SMILES: O1[C@H]2N(N(=O)=O)CN(N(=O)=O)[C@H]2OC1=O
• Title of publication: 6,8-Dinitro-2,4-dioxa-6,8-diazabicyclo[3.3.0]octan-3-one
• Authors of publication: Gilardi, Richard D.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: o891 - o892
• a: 6.7249 ± 0.0005 Å
• b: 9.979 ± 0.002 Å
• c: 11.1574 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 748.75 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes