Information card for entry 4511630

Structure parameters

• Formula: C48 H54 Cl2 Li2 O12 P2 Pd2 S2
• Calculated formula: C48 H54 Cl2 Li2 O12 P2 Pd2 S2
• SMILES: c12c(cccc1)[P@](c1ccc(cc1)CO)(c1c(cccc1)OC)[Pd]1(C)[Cl][Li]3([O]1S2(=[O][Li]1([O]=C(C)C)[Cl][Pd]2(C)[O]1S(=O)(=[O]3)c1c(cccc1)[P@@]2(c1ccc(cc1)CO)c1c(cccc1)OC)=O)[O]=C(C)C
• 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: 9.6353 ± 0.0006 Å
• b: 10.7338 ± 0.0006 Å
• c: 13.7048 ± 0.0008 Å
• α: 103.819 ± 0.005°
• β: 93.508 ± 0.005°
• γ: 106.9 ± 0.004°
• Cell volume: 1303.85 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No