Information card for entry 2014882

Structure parameters

• Chemical name: exo-8-(trifluoromethyl)pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan- endo-8-ol
• Formula: C12 H13 F3 O
• Calculated formula: C12 H13 F3 O
• SMILES: FC([C@@]1(O)[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)(F)F.FC([C@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]1[C@H]1[C@@H]2C[C@@H]3[C@@H]41)(F)F
• 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: 14.1311 ± 0.0003 Å
• b: 14.1311 ± 0.0003 Å
• c: 20.2206 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4037.81 ± 0.17 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes