Information card for entry 2014883

Structure parameters

• Chemical name: pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
• Formula: C11 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: O=C1[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@H]([C@@H]24)[C@H]1[C@@H]5C3=O
• Title of publication: Trifluoromethyl derivatives of pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane
• Authors of publication: Linden, Anthony; Romański, Jarosław; Mlostoń, Grzegorz; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o221 - o226
• a: 18.0861 ± 0.0004 Å
• b: 18.0861 ± 0.0004 Å
• c: 6.4388 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1824 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes