Information card for entry 2105588

Structure parameters

• Formula: C5 H6 O S2
• Calculated formula: C5 H6 O S2
• SMILES: CSC1=CC(=O)CS1
• Title of publication: Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents
• Authors of publication: Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 963 - 974
• a: 19.513 ± 0.006 Å
• b: 8.083 ± 0.002 Å
• c: 4.046 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 638.1 ± 0.4 ų
• Cell temperature: 223 ± 0.2 K
• Ambient diffraction temperature: 223 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.0901
• Goodness-of-fit parameter for all reflections: 1.191
• Goodness-of-fit parameter for significantly intense reflections: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No