Information card for entry 1565820

Structure parameters

• Formula: C24 H20 F6 O6 S4
• Calculated formula: C24 H20 F6 O6 S4
• SMILES: [S+]12c3ccccc3[S+](C(C1)CCc1ccccc1)c1ccccc21.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Metal-free allylic C–H nitrogenation, oxygenation, and carbonation of alkenes by thianthrenation
• Authors of publication: Liu, Ming-Shang; Du, Hai-Wu; Shu, Wei
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1003 - 1008
• a: 9.1824 ± 0.001 Å
• b: 17.1893 ± 0.0015 Å
• c: 16.2826 ± 0.0015 Å
• α: 90°
• β: 99.542 ± 0.004°
• γ: 90°
• Cell volume: 2534.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No