Information card for entry 1515441

Structure parameters

• Common name: bis(4-methylphenyl)disulfide
• Chemical name: bis(4-methylphenyl)disulfide
• Formula: C14 H14 S2
• Calculated formula: C14 H14 S2
• SMILES: S(c1ccc(cc1)C)Sc1ccc(cc1)C
• Title of publication: Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis
• Authors of publication: Belenguer, Ana M.; Friščić, Tomislav; Day, Graeme M.; Sanders, Jeremy K. M.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 696
• a: 7.6164 ± 0.0002 Å
• b: 5.7256 ± 0.0002 Å
• c: 14.7508 ± 0.0005 Å
• α: 90°
• β: 94.881 ± 0.002°
• γ: 90°
• Cell volume: 640.93 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No