Information card for entry 7155351

Structure parameters

• Formula: C21 H29 F3
• Calculated formula: C21 H29 F3
• SMILES: F[C@H]1[C@@H](F)CC[C@@H](F)[C@H]1c1ccc(cc1)C1CCC(CC1)CCC.F[C@@H]1[C@H](F)CC[C@H](F)[C@@H]1c1ccc(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: 27.34 ± 0.02 Å
• b: 5.534 ± 0.004 Å
• c: 12.092 ± 0.011 Å
• α: 90°
• β: 102.294 ± 0.019°
• γ: 90°
• Cell volume: 1788 ± 2 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.1506
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2512
• Weighted residual factors for all reflections included in the refinement: 0.2943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No