Information card for entry 7251027

Structure parameters

• Formula: C13 H2 F10 O S
• Calculated formula: C13 H2 F10 O S
• Title of publication: Comparison between the crystal structures of racemic and enantiopure aryl benzyl sulfoxides.
• Authors of publication: Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella Febrer, Joan F.; Cardellicchio, Cosimo
• Journal of publication: RSC advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 37824 - 37832
• a: 9.0321 ± 0.0009 Å
• b: 5.9155 ± 0.0006 Å
• c: 13.5634 ± 0.0014 Å
• α: 90°
• β: 108.758 ± 0.003°
• γ: 90°
• Cell volume: 686.19 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No