Information card for entry 1557753

Structure parameters

• Chemical name: 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol
• Formula: C6 H6 F8 O4
• Calculated formula: C6 H6 F8 O4
• SMILES: FC(F)(OC(F)(F)C(F)(F)OC(F)(F)CO)CO
• Title of publication: 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol
• Authors of publication: Feightner, Kylie; Powell, Douglas R.; Burba, Christopher M.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 4
• Pages of publication: x200445
• a: 5.3009 ± 0.0008 Å
• b: 8.625 ± 0.0012 Å
• c: 10.6976 ± 0.0014 Å
• α: 90°
• β: 91.146 ± 0.005°
• γ: 90°
• Cell volume: 489 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes