Information card for entry 2201444

Structure parameters

• Common name: TNBO
• Chemical name: 4,4,8,8-Tetranitro-2,6-dioxabicyclo[3.3.0]octane
• Formula: C6 H6 N4 O10
• Calculated formula: C6 H6 N4 O10
• SMILES: [C@@H]12OCC(N(=O)=O)(N(=O)=O)[C@@H]1OCC2(N(=O)=O)N(=O)=O
• Title of publication: 4,4,8,8-Tetranitro-2,6-dioxabicyclo[3.3.0]octane
• Authors of publication: Flippen-Anderson, Judith L.; Deschamps, Jeffrey R.; George, Clifford; Gilardi, Richard D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1018 - o1020
• a: 9.5746 ± 0.0009 Å
• b: 11.347 ± 0.001 Å
• c: 29.241 ± 0.003 Å
• α: 90°
• β: 92.546 ± 0.002°
• γ: 90°
• Cell volume: 3173.7 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes