Information card for entry 1551969

Structure parameters

• Formula: C6 H8 O4
• Calculated formula: C6 H8 O4
• SMILES: O1[C@@H]2[C@H]1[C@@H]1O[C@@H]1[C@H](O)[C@@H]2O
• 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: 11.166 ± 0.003 Å
• b: 12.913 ± 0.003 Å
• c: 8.653 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1247.6 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0768
• 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