Information card for entry 7249538

Structure parameters

• Chemical name: 2-(2,3,4,5,6-pentafluorobenzylsulfinyl)thiophene
• Formula: C11 H5 F5 O S2
• Calculated formula: C11 H5 F5 O S2
• Title of publication: Investigation of the titanium-mediated catalytic enantioselective oxidation of aryl benzyl sulfides containing heterocyclic groups
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 35105 - 35113
• a: 5.4947 ± 0.0011 Å
• b: 9.2154 ± 0.0018 Å
• c: 23.473 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No