Information card for entry 4025681

Structure parameters

• Formula: C7 H10 S3
• Calculated formula: C7 H10 S3
• 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: 12.759 ± 0.007 Å
• b: 10.142 ± 0.005 Å
• c: 6.664 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 862.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No