Information card for entry 2204168

Structure parameters

• Chemical name: 2,4,8-trinitro-2,4,6,8-tetraazabicyclo[3.3.0]octan-7-one
• Formula: C4 H5 N7 O7
• Calculated formula: C4 H5 N7 O7
• SMILES: [C@H]12[C@H](N(CN1N(=O)=O)N(=O)=O)N(C(=O)N2)N(=O)=O.[C@@H]12[C@@H](N(CN1N(=O)=O)N(=O)=O)N(C(=O)N2)N(=O)=O
• Title of publication: 2,4,6-Trinitro-2,4,6,8-tetraazabicyclo[3.3.0]octan-7-one
• Authors of publication: Butcher, Ray J.; Evans, Robin; Gilardi, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1543 - o1545
• a: 11.3962 ± 0.0012 Å
• b: 6.4089 ± 0.0007 Å
• c: 12.3267 ± 0.0013 Å
• α: 90°
• β: 97.786 ± 0.002°
• γ: 90°
• Cell volume: 892.01 ± 0.16 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 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: 0.0387
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0867
• 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: Yes