Information card for entry 4311192

Structure parameters

• Formula: C2 F4 O4 S
• Calculated formula: C2 F4 O4 S
• SMILES: S(=O)(=O)(OC(=O)F)C(F)(F)F
• Title of publication: Fluorocarbonyl Trifluoromethanesulfonate, FC(O)OSO2CF3: Structure and Conformational Properties in the Gaseous and Condensed Phases
• Authors of publication: Della Védova, Carlos O.; Downs, Anthony J.; Novikov, Vladimir P.; Oberhammer, Heinz; Parsons, Simon; Romano, Rosana M.; Zawadski, Alex
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4064 - 4071
• a: 10.983 ± 0.001 Å
• b: 6.4613 ± 0.0006 Å
• c: 8.8508 ± 0.0008 Å
• α: 90°
• β: 104.786 ± 0.002°
• γ: 90°
• Cell volume: 607.29 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0411
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No