Information card for entry 4110675

Structure parameters

• Formula: C3 H2 F6 O
• Calculated formula: C3 H2 F6 O
• SMILES: OC(C(F)(F)F)C(F)(F)F
• Title of publication: Unveiling the "Booster Effect" of Fluorinated Alcohol Solvents: Aggregation-Induced Conformational Changes and Cooperatively Enhanced H-Bonding
• Authors of publication: Albrecht Berkessel; Jens A. Adrio; Daniel Hüttenhain; Jörg M. Neudörfl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8421 - 8426
• a: 6.686 ± 0.005 Å
• b: 17.88 ± 0.005 Å
• c: 18.293 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.289 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2186.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1228
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No