Information card for entry 7226024

Structure parameters

• Formula: C36 H40 Cl6 N2 P Pd
• Calculated formula: C36 H40 Cl6 N2 P Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2c([C@@H]3N([C@H]4[C@H](N([C@H]3c3c1cccc3)C)CCCC4)C)cccc2)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Mechanistic Study on Multifunctional Fei-Phos Ligand-controlled Asymmetric Palladium -Catalyzed Allylic Substitutions
• Authors of publication: Xu, Jian-Xing; Ye, Fei; Bai, Xing-Feng; Cui, Yuming; xu, zheng; Zheng, Zhan-Jiang; Xu, Li-Wen
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.508 ± 0.006 Å
• b: 12.508 ± 0.006 Å
• c: 20.747 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2811 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No