Information card for entry 4112778

Structure parameters

• Formula: C12 H20 O2 S3
• Calculated formula: C12 H20 O2 S3
• SMILES: S1([C@@H]2SS([C@H]1C(=C2C(C)(C)C)C(C)(C)C)=O)=O.S1([C@H]2SS([C@@H]1C(=C2C(C)(C)C)C(C)(C)C)=O)=O
• Title of publication: Reversible Disulfur Monoxide (S2O)-Forming Retro-Diels-Alder Reaction. Disproportionation of S2O to Trithio-Ozone (S3) and Sulfur Dioxide (SO2) and Reactivities of S2O and S3
• Authors of publication: Juzo Nakayama; Satoshi Aoki; Jun Takayama; Akira Sakamoto; Yoshiaki Sugihara; Akihiko Ishii
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9085 - 9093
• a: 8.569 ± 0.0014 Å
• b: 11.644 ± 0.002 Å
• c: 27.952 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789 ± 0.8 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No