Information card for entry 1551968

Structure parameters

• Formula: C6 H6 F6
• Calculated formula: C6 H6 F6
• SMILES: F[C@@H]1[C@H](F)[C@H](F)[C@H](F)[C@H](F)[C@@H]1F
• 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: 5.556 ± 0.008 Å
• b: 5.842 ± 0.008 Å
• c: 10.511 ± 0.017 Å
• α: 90°
• β: 93.54 ± 0.04°
• γ: 90°
• Cell volume: 340.5 ± 0.9 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No