Information card for entry 7007786

Structure parameters

• Common name: methyl-bis(2-methylphenyl)phosphinesulphide
• Chemical name: methyl-bis(2-methylphenyl)phosphinesulphide
• Formula: C15 H17 P S
• Calculated formula: C15 H17 P S
• SMILES: P(=S)(C)(c1c(cccc1)C)c1c(cccc1)C
• Title of publication: A molecular mechanics approach to mapping the conformational space of diaryl and triarylphosphines.
• Authors of publication: Fey, Natalie; Howell, James A. S.; Lovatt, Jonathan D.; Yates, Paul C.; Cunningham, Desmond; McArdle, Patrick; Gottlieb, Hugo E.; Coles, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 46
• Pages of publication: 5464 - 5475
• a: 13.974 ± 0.003 Å
• b: 6.773 ± 0.001 Å
• c: 15.79 ± 0.004 Å
• α: 90°
• β: 111.38 ± 0.01°
• γ: 90°
• Cell volume: 1391.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.1919
• Weighted residual factors for significantly intense reflections: 0.1811
• Goodness-of-fit parameter for all reflections: 1.216
• Goodness-of-fit parameter for significantly intense reflections: 1.414
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No