Information card for entry 4025680

Structure parameters

• Formula: C9 H8 S3
• Calculated formula: C9 H8 S3
• SMILES: S=C1SC[C@H](S1)c1ccccc1
• Title of publication: A Bimetallic Aluminum(salen) Complex for the Synthesis of 1,3-Oxathiolane-2-thiones and 1,3-Dithiolane-2-thiones
• Authors of publication: William Clegg; Ross W. Harrington; Michael North; Pedro Villuendas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6201 - 6207
• a: 5.6623 ± 0.0006 Å
• b: 10.0775 ± 0.0009 Å
• c: 16.324 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 931.48 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No