Information card for entry 2105589

Structure parameters

• Formula: C9 H12 O S
• Calculated formula: C9 H12 O S
• SMILES: O=C1C=CSC21CCCCC2
• 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: 10.826 ± 0.002 Å
• b: 17.065 ± 0.002 Å
• c: 19.19 ± 0.003 Å
• α: 90°
• β: 91.011 ± 0.012°
• γ: 90°
• Cell volume: 3544.7 ± 1 ų
• Cell temperature: 223 ± 0.2 K
• Ambient diffraction temperature: 223 ± 0.2 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: 0.0793
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.0935
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No