Information card for entry 1551970

Structure parameters

• Formula: C6 H8 F4 O2
• Calculated formula: C6 H8 F4 O2
• SMILES: F[C@@H]1[C@H](F)[C@@H](O)[C@H](F)[C@H](F)[C@H]1O
• Title of publication: All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane
• Authors of publication: Neil S. Keddie; Alexandra M. Z. Slawin; Tomas Lebl; Douglas Philp; David O Hagan
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 483 - 488
• a: 11.4368 ± 0.0014 Å
• b: 11.7139 ± 0.0014 Å
• c: 10.7701 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No