Information card for entry 2105584

Structure parameters

• Formula: C5 H6 O S
• Calculated formula: C5 H6 O S
• SMILES: COc1cccs1
• 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: 6.848 ± 0.003 Å
• b: 7.54 ± 0.004 Å
• c: 11.111 ± 0.005 Å
• α: 90°
• β: 106.01 ± 0.005°
• γ: 90°
• Cell volume: 551.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0506
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No