Information card for entry 1520342

Structure parameters

• Formula: C10 H14 O3 S2
• Calculated formula: C10 H14 O3 S2
• SMILES: S1(=O)CCCS[C@@]1([C@@H]1OC=CC(=O)C1)C.S1(=O)CCCS[C@]1([C@H]1OC=CC(=O)C1)C
• Title of publication: C10H14O3S2
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 822
• a: 11.738 ± 0.002 Å
• b: 12.134 ± 0.0009 Å
• c: 15.537 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No