Information card for entry 4020032

Structure parameters

• Common name: methylphenylthioether
• Formula: C12 H16 S2
• Calculated formula: C12 H16 S2
• Authors of publication: Reginald H. Mitchell; Rachel Blunden; Gavin Hollett; Subhajit Bandyopadhyay; Richard Vaughan Williams; Brendan Twamley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 675 - 680
• a: 12.26 ± 0.003 Å
• b: 7.9032 ± 0.0016 Å
• c: 23.177 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.7 ± 0.9 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No