Information card for entry 2232892

Structure parameters

• Chemical name: 1,1,1,5,5,5-Hexafluoro-2,4-dimethoxypentane-2,4-diol
• Formula: C7 H10 F6 O4
• Calculated formula: C7 H10 F6 O4
• SMILES: CO[C@@](C(F)(F)F)(C[C@](C(F)(F)F)(OC)O)O.CO[C@](C(F)(F)F)(C[C@@](C(F)(F)F)(OC)O)O
• Title of publication: 1,1,1,5,5,5-Hexafluoro-2,4-dimethoxypentane-2,4-diol
• Authors of publication: Koen, Renier; Roodt, Andreas; Visser, Hendrik G.; Muller, Theunis J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3155
• a: 17.829 ± 0.005 Å
• b: 6.713 ± 0.005 Å
• c: 9.347 ± 0.005 Å
• α: 90°
• β: 109.509 ± 0.005°
• γ: 90°
• Cell volume: 1054.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes