Information card for entry 4113988

Structure parameters

• Formula: C12 H22 O2 S3
• Calculated formula: C12 H22 O2 S3
• SMILES: S1(=S)O[C@]2(C(C)(C)C)CSC[C@@]2(O1)C(C)(C)C
• Title of publication: The Thiosulfinyl Group Serves as a Stereogenic Center and Shows Diamagnetic Anisotropy Similar to That of the Sulfinyl Group
• Authors of publication: Sanae Tanaka; Yoshiaki Sugihara; Akira Sakamoto; Akihiko Ishii; Juzo Nakayama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9024 - 9025
• a: 8.66 ± 0.0003 Å
• b: 13.241 ± 0.0006 Å
• c: 13.1402 ± 0.0008 Å
• α: 90°
• β: 109.381 ± 0.002°
• γ: 90°
• Cell volume: 1421.36 ± 0.12 ų
• Cell temperature: 153 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No