Information card for entry 1507509

Structure parameters

• Common name: diphenyldisulphide
• Chemical name: diphenyldisulphide
• Formula: C12 H10 S2
• Calculated formula: C12 H10 S2
• SMILES: S(Sc1ccccc1)c1ccccc1
• Title of publication: Solid State Optical Activity of Dichalcogenides: Isolation by Chiral Crystallization and Determination of Absolute Configuration
• Authors of publication: Shimizu, Toshio; Isono, Hiromi; Yasui, Masanori; Iwasaki, Fujiko; Kamigata, Nobumasa
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 23
• Pages of publication: 3639
• a: 23.455 ± 0.003 Å
• b: 8.073 ± 0.003 Å
• c: 5.524 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1046 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0193
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No