Information card for entry 1507537

Structure parameters

• Formula: C10 H6 O S3
• Calculated formula: C10 H6 O S3
• SMILES: c1ccc2c3c1cccc3SS(S2)=O
• Title of publication: A Novel Recyclable Sulfur Monoxide Transfer Reagent
• Authors of publication: Grainger, Richard S.; Procopio, Alberto; Steed, Jonathan W.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 22
• Pages of publication: 3565
• a: 4.752 ± 0.0004 Å
• b: 13.15 ± 0.0004 Å
• c: 15.353 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.39 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No