Information card for entry 2017252

Structure parameters

• Common name: Ia
• Chemical name: 2,2,3,3,4,4-hexafluoropentane-1,5-diol
• Formula: C5 H6 F6 O2
• Calculated formula: C5 H6 F6 O2
• SMILES: OCC(C(C(CO)(F)F)(F)F)(F)F
• Title of publication: Enantiotropic phase transition and twinning in 2,2,3,3,4,4-hexafluoropentane-1,5-diol
• Authors of publication: Ha, Jeong-Myeong; Young, Victor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o388 - o395
• a: 4.9343 ± 0.001 Å
• b: 6.8918 ± 0.0014 Å
• c: 11.342 ± 0.002 Å
• α: 81.943 ± 0.003°
• β: 85.847 ± 0.003°
• γ: 86.529 ± 0.003°
• Cell volume: 380.39 ± 0.13 ų
• Cell temperature: 283 ± 0.1 K
• Ambient diffraction temperature: 283 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes