Information card for entry 1550090

Structure parameters

• Chemical name: (+/-)9-(4-Fluorophenyl)-1-phenyltricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
• Formula: C21 H17 F O
• Calculated formula: C21 H17 F O
• SMILES: Fc1ccc([C@@]2(O)C3[C@H]4C=CC2(C=C[C@@H]34)c2ccccc2)cc1.Fc1ccc([C@]2(O)C3[C@@H]4C=CC2(C=C[C@H]34)c2ccccc2)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: 9.7901 ± 0.0006 Å
• b: 6.2016 ± 0.0004 Å
• c: 24.0401 ± 0.0014 Å
• α: 90°
• β: 92.931 ± 0.002°
• γ: 90°
• Cell volume: 1457.67 ± 0.16 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No