Information card for entry 4122400

Structure parameters

• Formula: C33 H56 Cl2 N O3 P Pd S
• Calculated formula: C33 H56 Cl2 N O3 P Pd S
• SMILES: [Pd]1([P](C(CC(C)C)CC(C)C)(c2c(S(=O)(=O)O1)cccc2)C(CC(C)C)CC(C)C)([n]1c(C)cccc1C)C.ClCCl
• Title of publication: Quantification of the Steric Influence of Alkylphosphine-Sulfonate Ligands on Polymerization, Leading to High-Molecular-Weight Copolymers of Ethylene and Polar Monomers.
• Authors of publication: Ota, Yusuke; Ito, Shingo; Kuroda, Jun-Ichi; Okumura, Yoshikuni; Nozaki, Kyoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11898
• a: 9.359 ± 0.002 Å
• b: 27.437 ± 0.007 Å
• c: 15.074 ± 0.004 Å
• α: 90°
• β: 104.467 ± 0.003°
• γ: 90°
• Cell volume: 3748 ± 1.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No