Information card for entry 1550094

Structure parameters

• Chemical name: (+/-)1,9-Bis(4-fluorophenyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
• Formula: C21 H16 F2 O
• Calculated formula: C21 H16 F2 O
• SMILES: [C@@]1(O)(C2(c3ccc(F)cc3)C=C[C@@H]3C1[C@@H]3C=C2)c1ccc(F)cc1.[C@]1(O)(C2(c3ccc(F)cc3)C=C[C@H]3C1[C@H]3C=C2)c1ccc(F)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: 9.8199 ± 0.0003 Å
• b: 6.2643 ± 0.0002 Å
• c: 24.9393 ± 0.0008 Å
• α: 90°
• β: 90.51 ± 0.003°
• γ: 90°
• Cell volume: 1534.08 ± 0.08 ų
• Cell temperature: 320 ± 2 K
• Ambient diffraction temperature: 320 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: 0.0767
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No