Information card for entry 4511628

Structure parameters

• Formula: C31 H34 N O6 P Pd S
• Calculated formula: C31 H34 N O6 P Pd S
• SMILES: c12c(cccc1)[P@@](c1c(cccc1)OC)(c1ccc(cc1)CO[C@@H]1CCCCO1)[Pd](C)([n]1ccccc1)OS2(=O)=O.c12c(cccc1)[P@](c1c(cccc1)OC)(c1ccc(cc1)CO[C@H]1CCCCO1)[Pd](C)([n]1ccccc1)OS2(=O)=O
• Title of publication: Solid-Supported Single-Component Pd(II) Catalysts for Polar Monomer Insertion Copolymerization
• Authors of publication: Wucher, Philipp; Schwaderer, Judith B.; Mecking, Stefan
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2672
• a: 15.784 ± 0.0009 Å
• b: 10.3015 ± 0.0005 Å
• c: 19.7923 ± 0.0009 Å
• α: 90°
• β: 90.938 ± 0.004°
• γ: 90°
• Cell volume: 3217.8 ± 0.3 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: 0.0954
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No