Information card for entry 4083420

Structure parameters

• Formula: C21 H20 Cl2 N O5 P Pd S
• Calculated formula: C21 H20 Cl2 N O5 P Pd S
• SMILES: c1cccc2c1S(=O)(=O)O[Pd](C)([n]1ccccc1)[P]2(c1ccco1)c1ccco1.C(Cl)Cl
• Title of publication: Heterocycle-Substituted Phosphinesulfonato Palladium(II) Complexes for Insertion Copolymerization of Methyl Acrylate
• Authors of publication: Jian, Zhongbao; Wucher, Philipp; Mecking, Stefan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2879
• a: 10.7285 ± 0.0007 Å
• b: 13.8672 ± 0.0007 Å
• c: 16.4504 ± 0.0011 Å
• α: 90°
• β: 100.299 ± 0.006°
• γ: 90°
• Cell volume: 2408 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No