Information card for entry 7213288

Structure parameters

• Formula: C8 Cl6 O2 S2
• Calculated formula: C8 Cl6 O2 S2
• SMILES: O=C1S[C@](C(=C1Cl)Cl)(Cl)[C@@]1(SC(=O)C(=C1Cl)Cl)Cl
• Title of publication: Chlorinated thiophenes. Part 2. Trihalogenated hydroxythiophenes; preparation, reactions and tautomeric properties
• Authors of publication: Skramstad, Jan; Lunde, Andreas; Hope, Håkon; Bjørnstad, Vidar; Frøyen, Paul
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1453
• a: 7.341 ± 0.004 Å
• b: 13.56 ± 0.007 Å
• c: 7.471 ± 0.004 Å
• α: 90°
• β: 118.44 ± 0.01°
• γ: 90°
• Cell volume: 653.9 ± 0.6 ų
• Cell temperature: 119 ± 1 K
• Ambient diffraction temperature: 119 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1743
• Weighted residual factors for significantly intense reflections: 0.1653
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No