Information card for entry 2224956

Structure parameters

• Chemical name: 4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12- hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane
• Formula: C8 H8 N10 O10
• Calculated formula: C8 H8 N10 O10
• SMILES: O=N(=O)N1C2N(N(=O)=O)[C@H]3N([C@H]4N(N(=O)=O)C2N(N(=O)=O)[C@H]4N([C@@H]13)C=O)C=O
• Title of publication: 4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane
• Authors of publication: Chen, Huaxiong; Shi, Rui; Chen, Shusen; Jin, Shaohua; Li, Lijie; Shi, Yanshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o338
• a: 8.7794 ± 0.0015 Å
• b: 12.715 ± 0.002 Å
• c: 12.716 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes