Information card for entry 2220668

Structure parameters

• Chemical name: 2,2,3,3-tetrafluorobutane-1,4-diol
• Formula: C4 H6 F4 O2
• Calculated formula: C4 H6 F4 O2
• SMILES: FC(F)(CO)C(F)(F)CO
• Title of publication: 2,2,3,3-Tetrafluorobutane-1,4-diol
• Authors of publication: Reichvilser, Moritz M.; Roessner, Felix W.; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o33
• a: 5.4392 ± 0.0002 Å
• b: 8.6935 ± 0.0003 Å
• c: 12.4123 ± 0.0004 Å
• α: 90°
• β: 99.768 ± 0.002°
• γ: 90°
• Cell volume: 578.42 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes