Information card for entry 1519516

Structure parameters

• Formula: C7 H6 Cl I O4 S3
• Calculated formula: C7 H6 Cl I O4 S3
• SMILES: [I](Cl)[S]=C1SC(=C(S1)C(=O)OC)C(=O)OC
• Title of publication: C7H6ClIO4S3
• Authors of publication: Bricklebank, Neil; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 898
• a: 15.5564 ± 0.0005 Å
• b: 7.3261 ± 0.0002 Å
• c: 11.668 ± 0.0003 Å
• α: 90°
• β: 104.863 ± 0.001°
• γ: 90°
• Cell volume: 1285.28 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No