Information card for entry 2010712

Structure parameters

• Chemical name: [Trans-(2-methylthiobenzoato)phenylbis(triphenylphosphine)palladium(II)]
• Formula: C50 H42 O2 P2 Pd S
• Calculated formula: C50 H42 O2 P2 Pd S
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)c1c(SC)cccc1)c1ccccc1
• Title of publication: <i>trans</i>-(2-Methylthiobenzoato-<i>O</i>)phenylbis(triphenylphosphine)palladium(II), two conformational isomers
• Authors of publication: Kruger, Gert J.; Thompson, Catharine; Meyer, Wolfgang H.; Brüll, Robert; Raubenheimer, Helgard G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 329 - 331
• a: 12.5741 ± 0.0006 Å
• b: 20.5817 ± 0.0009 Å
• c: 16.0672 ± 0.0008 Å
• α: 90°
• β: 99.186 ± 0.001°
• γ: 90°
• Cell volume: 4104.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes