Information card for entry 1550093

Structure parameters

• Chemical name: (+/-)9-(4-Fluorophenyl)-1-(4-anisyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
• Formula: C22 H19 F O2
• Calculated formula: C22 H19 F O2
• SMILES: Fc1ccc([C@@]2(O)C3([C@@H]4[C@H]3C=CC2C=C4)c2ccc(OC)cc2)cc1.Fc1ccc([C@]2(O)C3([C@H]4[C@@H]3C=CC2C=C4)c2ccc(OC)cc2)cc1
• Title of publication: Shape-selective crystallisation of fluxional carbon cages.
• Authors of publication: Bismillah, Aisha N.; Sturala, Jiri; Chapin, Brette M.; Yufit, Dmitry S.; Hodgkinson, Paul; McGonigal, Paul R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 46
• Pages of publication: 8631 - 8636
• a: 16.0612 ± 0.0011 Å
• b: 7.15 ± 0.0005 Å
• c: 14.5266 ± 0.001 Å
• α: 90°
• β: 98.455 ± 0.003°
• γ: 90°
• Cell volume: 1650.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0848
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No