Information card for entry 4112824

Structure parameters

• Formula: C10 H18 O S2
• Calculated formula: C10 H18 O S2
• SMILES: S1C(C1=S=O)(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of Isolable Thiirane-2-thione (α-Dithiolactone) from Thioketene S-Oxide
• Authors of publication: Kentaro Okuma; Toshiyuki Shigetomi; Yoshinori Nibu; Kosei Shioji; Masato Yoshida; Yoshinobu Yokomori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9508 - 9509
• a: 8.786 ± 0.0003 Å
• b: 12.028 ± 0.0004 Å
• c: 11.204 ± 0.0004 Å
• α: 90°
• β: 92.372 ± 0.002°
• γ: 90°
• Cell volume: 1183 ± 0.07 ų
• Cell temperature: 298 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: 0.0683
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes