Information card for entry 4065476

Structure parameters

• Formula: C57 H44 Cl11 N2 O2 P Pd S
• Calculated formula: C57 H44 Cl11 N2 O2 P Pd S
• SMILES: [Pd]1(Cl)(Cl)[P](c2ccc3ccccc3c2c2c3ccccc3ccc2C2=[N]1[C@H]([C@@H](N2S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Chiral Imidazoline‒Phosphine Ligands for Palladium-Catalyzed Asymmetric Allylic Substitutions
• Authors of publication: Mei, Liang-yong; Yuan, Zhi-liang; Shi, Min
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6466
• a: 10.6194 ± 0.0009 Å
• b: 19.4491 ± 0.0016 Å
• c: 27.882 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758.7 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No