Information card for entry 1550085

Structure parameters

• Chemical name: (+/-)1,9-Bis(4-anisyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
• Formula: C23 H22 O3
• Calculated formula: C23 H22 O3
• SMILES: O[C@]1(c2ccc(OC)cc2)C2(c3ccc(OC)cc3)[C@@H]3C=CC1C=C[C@H]23.O[C@@]1(c2ccc(OC)cc2)C2(c3ccc(OC)cc3)[C@H]3C=CC1C=C[C@@H]23
• 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: 13.9193 ± 0.0008 Å
• b: 9.2488 ± 0.0003 Å
• c: 15.1658 ± 0.0007 Å
• α: 90°
• β: 111.938 ± 0.006°
• γ: 90°
• Cell volume: 1811.02 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No