Information card for entry 1519553

Structure parameters

• Formula: C7 H6 O4 S3
• Calculated formula: C7 H6 O4 S3
• SMILES: C1(=S)SC(C(=O)OC)=C(C(=O)OC)S1
• Title of publication: C7H6O4S3
• Authors of publication: Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 902
• a: 13.1537 ± 0.0007 Å
• b: 9.3992 ± 0.0004 Å
• c: 8.0242 ± 0.0003 Å
• α: 90°
• β: 103.221 ± 0.002°
• γ: 90°
• Cell volume: 965.77 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No