Information card for entry 7155354

Structure parameters

• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• SMILES: O1[C@H]2C[C@H]3O[C@H]3C([C@@H]12)c1ccc(cc1)C1CCC(CC1)CCC
• Title of publication: Fluorinated liquid crystals: evaluation of selectively fluorinated facially polarised cyclohexyl motifs for liquid crystal applications.
• Authors of publication: Al-Maharik, Nawaf; Kirsch, Peer; Slawin, Alexandra M. Z.; Cordes, David B.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 9974 - 9980
• a: 5.4875 ± 0.0006 Å
• b: 9.8366 ± 0.0009 Å
• c: 16.6611 ± 0.0015 Å
• α: 79.139 ± 0.011°
• β: 84.202 ± 0.015°
• γ: 79.462 ± 0.015°
• Cell volume: 866.27 ± 0.16 ų
• Cell temperature: 124 K
• Ambient diffraction temperature: 124 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No