Information card for entry 4079456

Structure parameters

• Formula: C35 H51 N2 O4 P Pd S2
• Calculated formula: C35 H51 N2 O4 P Pd S2
• SMILES: C[Pd]1([P]2(c3c(cccc3)S(=O)(=O)O1)N(c1c(cccc1C(C)C)C(C)C)CCN2c1c(cccc1C(C)C)C(C)C)[O]=S(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: 33.6384 ± 0.0011 Å
• b: 12.4052 ± 0.0005 Å
• c: 18.2456 ± 0.0006 Å
• α: 90°
• β: 108.64 ± 0.002°
• γ: 90°
• Cell volume: 7214.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No