Information card for entry 4134090

Structure parameters

• Formula: C45.17 H60 Cl2 F6 N4 O6 Pd2 S2
• Calculated formula: C45.084 H60 Cl2 F6 N4 O6 Pd2 S2
• Title of publication: π-Coordinating Chiral Primary Amine/Palladium Synergistic Catalysis for Asymmetric Allylic Alkylation.
• Authors of publication: Wang, Yaning; Chai, Junli; You, Chang; Zhang, Jie; Mi, Xueling; Zhang, Long; Luo, Sanzhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.365 ± 0.003 Å
• b: 11.859 ± 0.003 Å
• c: 13.177 ± 0.003 Å
• α: 106.417 ± 0.014°
• β: 110.789 ± 0.012°
• γ: 93.976 ± 0.015°
• Cell volume: 1288.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No