Information card for entry 4108096

Structure parameters

• Formula: C27 H30 Cl2 N O P Pd
• Calculated formula: C27 H30 Cl2 N O P Pd
• SMILES: [Pd]1([P](c2c(C(C3OC[C@@H]([N]1=3)C(C)C)(C)C)cccc2)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: A Dramatic Switch of Enantioselectivity in Asymmetric Heck Reaction by Benzylic Substituents of Ligands
• Authors of publication: Wen-Qiong Wu; Qian Peng; Da-Xuan Dong; Xue-Long Hou; Yun-Dong Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9717 - 9725
• a: 10.2217 ± 0.001 Å
• b: 15.7882 ± 0.0015 Å
• c: 16.2334 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2619.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No