Information card for entry 1550086

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(C2([C@H]3[C@@H]2C=CC1C=C3)c1ccc(OC)cc1)c1ccc(OC)cc1.O[C@]1(C2([C@@H]3[C@H]2C=CC1C=C3)c1ccc(OC)cc1)c1ccc(OC)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: 13.5882 ± 0.0007 Å
• b: 9.2068 ± 0.0005 Å
• c: 14.8687 ± 0.0008 Å
• α: 90°
• β: 111.294 ± 0.0018°
• γ: 90°
• Cell volume: 1733.14 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0487
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No