Information card for entry 7155357

Structure parameters

• Formula: C22 H27 F5 O3 S
• Calculated formula: C22 H27 F5 O3 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@@H](F)C=C[C@@H](F)[C@H]1c1ccc(cc1)C1CCC(CC1)CCC)C(F)(F)F.S(=O)(=O)(O[C@H]1[C@H](F)C=C[C@H](F)[C@@H]1c1ccc(cc1)C1CCC(CC1)CCC)C(F)(F)F
• 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: 5.4268 ± 0.0008 Å
• b: 10.7827 ± 0.0015 Å
• c: 19.506 ± 0.003 Å
• α: 78.369 ± 0.006°
• β: 82.27 ± 0.007°
• γ: 79.893 ± 0.006°
• Cell volume: 1094.8 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No