Information card for entry 7115793

Structure parameters

• Formula: C14 H14 S2
• Calculated formula: C14 H14 S2
• SMILES: S(Sc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Isolation of stable non cyclic 1,2-disulfoxides. Revisiting the thermolysis of S-aryl sulfinimines
• Authors of publication: Jose A. Souto; Willian Lewis; Robert A. Stockman
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12630
• a: 7.5701 ± 0.0007 Å
• b: 5.7018 ± 0.0006 Å
• c: 14.6979 ± 0.0013 Å
• α: 90°
• β: 94.682 ± 0.008°
• γ: 90°
• Cell volume: 632.29 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No