Information card for entry 2011068

Structure parameters

• Chemical name: S-(4-tolyl) 4-toluenethiosulfonate at 293K
• Formula: C14 H14 O2 S2
• Calculated formula: C14 H14 O2 S2
• Title of publication: A second monoclinic polymorph of <i>S</i>-(4-tolyl) 4-toluenethiosulfonate at 150 and 293K
• Authors of publication: Ferguson, George; Glidewell, Christopher; Low, John Nicolson; Wardell, James L
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 692 - 694
• a: 13.3579 ± 0.0007 Å
• b: 6.6176 ± 0.0004 Å
• c: 15.2123 ± 0.0011 Å
• α: 90°
• β: 92.1322 ± 0.0019°
• γ: 90°
• Cell volume: 1343.79 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.109
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes