Information card for entry 2014884

Structure parameters

• Chemical name: 5-(trifluoromethyl)-4- oxahexacyclo[5.4.1.0^2,6^.0^3,10^.0^5,9^.0^8,11^]dodecan-3-ol
• Formula: C12 H11 F3 O2
• Calculated formula: C12 H11 F3 O2
• SMILES: FC(F)(F)[C@@]12O[C@@]3(O)[C@@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]5[C@H]14)[C@@H]2[C@@H]36.FC(F)(F)[C@]12O[C@]3(O)[C@H]4[C@H]5[C@@H]6C[C@H]([C@H]5[C@@H]14)[C@H]2[C@H]36
• 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: 7.4499 ± 0.0003 Å
• b: 12.0228 ± 0.0005 Å
• c: 11.6047 ± 0.0003 Å
• α: 90°
• β: 108.082 ± 0.002°
• γ: 90°
• Cell volume: 988.08 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes