Information card for entry 2235059

Structure parameters

• Chemical name: 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene
• Formula: C16 H18 S2
• Calculated formula: C16 H18 S2
• SMILES: S(SCc1c(cccc1)C)Cc1c(cccc1)C
• Title of publication: 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene
• Authors of publication: Tayamon, Shahedeh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1953
• a: 10.364 ± 0.0004 Å
• b: 7.6408 ± 0.0003 Å
• c: 18.1106 ± 0.0007 Å
• α: 90°
• β: 91.099 ± 0.003°
• γ: 90°
• Cell volume: 1433.9 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes