Information card for entry 4079455

Structure parameters

• Formula: C32 H38 N3 O3 P Pd S
• Calculated formula: C32 H38 N3 O3 P Pd S
• SMILES: C[Pd]1([n]2ccccc2)OS(=O)(=O)c2c(cccc2)[P]21N(c1c(cc(cc1C)C)C)CCN2c1c(cc(cc1C)C)C
• Title of publication: Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes
• Authors of publication: Wucher, Philipp; Roesle, Philipp; Falivene, Laura; Cavallo, Luigi; Caporaso, Lucia; Göttker-Schnetmann, Inigo; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8505
• a: 13.8229 ± 0.0006 Å
• b: 13.5851 ± 0.0004 Å
• c: 17.0924 ± 0.0007 Å
• α: 90°
• β: 109.842 ± 0.003°
• γ: 90°
• Cell volume: 3019.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0673
• 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