Information card for entry 7102501

Structure parameters

• Chemical name: tert-butyl 2-[biphenyl-2-yl(phenyl)phosphorothioyl]benzoate
• Formula: C29 H27 O2 P S
• Calculated formula: C29 H27 O2 P S
• SMILES: [P@@](=S)(c1ccccc1)(c1ccccc1c1ccccc1)c1c(cccc1)C(=O)OC(C)(C)C
• Title of publication: Preparation of chiral triarylphosphines by Pd-catalysed asymmetric P-C cross-coupling.
• Authors of publication: Korff, Christian; Helmchen, Gunter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 530 - 531
• a: 10.9341 ± 0.0003 Å
• b: 10.9341 ± 0.0003 Å
• c: 35.377 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3662.8 ± 0.3 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No