Information card for entry 4072434

Structure parameters

• Formula: C21 H32 Cl2 N O P Pd
• Calculated formula: C21 H32 Cl2 N O P Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([C@H]2C[C@]2(C2OC[C@H]([N]1=2)c1ccccc1)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Dramatic Stereo- and Enantiodivergency in the Intermolecular Asymmetric Heck Reaction Catalyzed by Palladium Complexes with Cyclopropane-Based PHOX Ligands
• Authors of publication: Rubina, Marina; Sherrill, William M.; Rubin, Michael
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6393
• a: 7.2466 ± 0.0004 Å
• b: 19.5763 ± 0.001 Å
• c: 7.9997 ± 0.0004 Å
• α: 90°
• β: 104.296 ± 0.001°
• γ: 90°
• Cell volume: 1099.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No