Information card for entry 4125692

Structure parameters

• Formula: C7 H8 S
• Calculated formula: C7 H8 S
• Title of publication: Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions.
• Authors of publication: Forbes, Christina R.; Sinha, Sudipta K.; Ganguly, Himal K.; Bai, Shi; Yap, Glenn P. A.; Patel, Sandeep; Zondlo, Neal J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1842 - 1855
• a: 7.742 ± 0.003 Å
• b: 7.223 ± 0.003 Å
• c: 5.956 ± 0.002 Å
• α: 90°
• β: 92.953 ± 0.006°
• γ: 90°
• Cell volume: 332.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No