Information card for entry 4079702

Structure parameters

• Formula: C34 H32 O9 P2 Pd S2
• Calculated formula: C34 H32 O9 P2 Pd S2
• SMILES: c12c(cccc1)[P](c1c(cccc1)OC)(c1c(cccc1)OC)[Pd]1(OS2(=O)=O)OS(=O)(=O)c2c(cccc2)[P]1(c1c(cccc1)OC)C
• Title of publication: Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts
• Authors of publication: R Thomas; Tritschler, Ulrich; Roesle, Philipp; Göttker-Schnetmann, Inigo; Müller, Heiko M.; Caporaso, Lucia; Poater, Albert; Cavallo, Luigi; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8388
• a: 12.1796 ± 0.0011 Å
• b: 15.548 ± 0.0009 Å
• c: 21.1054 ± 0.0019 Å
• α: 90°
• β: 117.902 ± 0.006°
• γ: 90°
• Cell volume: 3532.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No