Information card for entry 7213233

Structure parameters

• Chemical name: trans-1,4-di(1,1,2,3,3,3-hexafluoropropyl)-cyclohexane-1,4-diol
• Formula: C12 H12 F12 O2
• Calculated formula: C12 H11.75 F12 O2
• Title of publication: Free radical chemistry. Part 11. Additions of cyclic and acyclic alcohols and diols to hexafluoropropene
• Authors of publication: Chambers, Richard D.; Diter, Patrick; Dunn, Stephen N.; Farren, Christopher; Sandford, Graham; Batsanov, Andrei S.; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 1639
• a: 14.6732 ± 0.0016 Å
• b: 10.8011 ± 0.0019 Å
• c: 18.8818 ± 0.0017 Å
• α: 90°
• β: 90.904 ± 0.008°
• γ: 90°
• Cell volume: 2992.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.3101
• Weighted residual factors for all reflections included in the refinement: 0.341
• Goodness-of-fit parameter for all reflections included in the refinement: 2.121
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No