Information card for entry 7213227

Structure parameters

• Chemical name: 2R,2'S-trans-1,4-bis(2H-hexafluoropropyl)cyclohexane
• Formula: C12 H12 F12
• Calculated formula: C12 H12 F12
• SMILES: [C@H]1(CC[C@H](CC1)C([C@@H](C(F)(F)F)F)(F)F)C([C@H](C(F)(F)F)F)(F)F
• Title of publication: Free radical chemistry. Part 10. Addition of acyclic and cyclic alkanes to hexafluoropropene
• Authors of publication: Chambers, Richard D.; Fuss, Robert W.; Spink, Robert C. H.; Greenhall, Martin P.; Kenwright, Alan M.; 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: 1623
• a: 6.365 ± 0.004 Å
• b: 6.829 ± 0.003 Å
• c: 8.949 ± 0.005 Å
• α: 71.54 ± 0.04°
• β: 82.58 ± 0.06°
• γ: 89.22 ± 0.05°
• Cell volume: 365.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.0938
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No