Information card for entry 7129214

Structure parameters

• Formula: C20 H13 F5 O5 S3
• Calculated formula: C20 H13 F5 O5 S3
• Title of publication: C–H Electrophilic (phenylsulfonyl)difluoromethylation of (hetero)arenes with a newly designed reagent
• Authors of publication: Nobile, Enzo; Castanheiro, Thomas; Besset, Tatiana
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.1468 ± 0.0006 Å
• b: 17.3721 ± 0.0009 Å
• c: 22.8913 ± 0.0012 Å
• α: 90°
• β: 100.513 ± 0.001°
• γ: 90°
• Cell volume: 4358.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0979
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No