Information card for entry 4127632

Structure parameters

• Formula: C90 H124 Cl N2 Pd
• Calculated formula: C90 H124 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(CCN3c3c(cc(cc3[C@@H](c3cc(cc(c3)C(C)(C)C)C(C)(C)C)C)C)[C@H](C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3c(cc(cc3[C@H](C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)C)[C@H](C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)C[CH]1=[CH]2c1ccccc1
• Title of publication: A Bulky Chiral N-Heterocyclic Carbene Palladium Catalyst Enables Highly Enantioselective Suzuki-Miyaura Cross-Coupling Reactions for the Synthesis of Biaryl Atropisomers.
• Authors of publication: Shen, Di; Xu, Youjun; Shi, Shi-Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14938 - 14945
• a: 17.561 ± 0.002 Å
• b: 18.084 ± 0.002 Å
• c: 29.865 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9484.3 ± 1.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• 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: 0.1665
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for significantly intense reflections: 0.3163
• Weighted residual factors for all reflections included in the refinement: 0.3483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No