Information card for entry 2224840

Structure parameters

• Chemical name: 10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-\ hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane acetone solvate
• Formula: C10 H13 N11 O12
• Calculated formula: C10 H13 N11 O12
• SMILES: O=N(=O)N1[C@H]2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]2N(N(=O)=O)[C@@H]4N([C@H]13)C=O.O=C(C)C
• Title of publication: 10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane acetone solvate
• Authors of publication: Chen, Huaxiong; Li, Lijie; Liu, Sufen; Chen, Shusen; Jin, Shaohua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o452
• a: 10.432 ± 0.003 Å
• b: 7.923 ± 0.0019 Å
• c: 12.191 ± 0.003 Å
• α: 90°
• β: 113.493 ± 0.002°
• γ: 90°
• Cell volume: 924.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes