Information card for entry 4508897

Structure parameters

• Formula: C10 H12 F2 O2 S
• Calculated formula: C10 H12 F2 O2 S
• SMILES: S(=O)(C[C@H](O)C(F)F)c1ccc(cc1)C
• Title of publication: The Role of Organic Fluorine in the Supramolecular Assembly of Halogenated β-Hydroxysulphoxides Diastereomers
• Authors of publication: Asensio, Gregorio; Medio-Simon, Mercedes; Alemán, Pedro; de Arellano, Carmen Ramírez
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2769
• a: 4.6869 ± 0.0009 Å
• b: 10.458 ± 0.002 Å
• c: 10.937 ± 0.002 Å
• α: 90°
• β: 96.07 ± 0.03°
• γ: 90°
• Cell volume: 533.08 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No