Information card for entry 7130897

Structure parameters

• Formula: C7 H11 F3
• Calculated formula: C7 H11 F3
• SMILES: F[C@H]1[C@H]([C@@H](F)C[C@@H](F)C1)C
• Title of publication: Unexpected triaxial preferences in some all-syn 1,3,5-trifluorocyclohexanes
• Authors of publication: O'Hagan, David; Yu, Cihang; Cormanich, Rodrigo A.; Slawin, Alexandra; Cordes, David Bradford; Piscelli, Bruno A.; Al-Maharik, Nawaf
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 4.8224 ± 0.001 Å
• b: 12.4436 ± 0.0019 Å
• c: 12.24 ± 0.002 Å
• α: 90°
• β: 90.55 ± 0.02°
• γ: 90°
• Cell volume: 734.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2769
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No