Information card for entry 4036894

Structure parameters

• Common name: 14233a
• Formula: C12 H6 F4 O2 S
• Calculated formula: C12 H6 F4 O2 S
• SMILES: S1(=O)(=O)[C@@]2(F)[C@@](F)(C(=C1F)F)C(=C2)c1ccccc1.S1(=O)(=O)[C@]2(F)[C@](F)(C(=C1F)F)C(=C2)c1ccccc1
• Title of publication: Cycloaddition Chemistry of Tetrafluorothiophene S,S-Dioxide.
• Authors of publication: Lemal, David M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 4931 - 4938
• a: 11.2588 ± 0.0009 Å
• b: 12.7094 ± 0.0011 Å
• c: 8.3747 ± 0.0007 Å
• α: 90°
• β: 109.059 ± 0.001°
• γ: 90°
• Cell volume: 1132.67 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No