Information card for entry 4127633

Structure parameters

• Formula: C58 H59 Cl N2 Pd
• Calculated formula: C58 H59 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(CCN3c3c(cc(cc3[C@@H](c3ccccc3)C)C)[C@@H](c3ccccc3)C)c3c(cc(cc3[C@@H](c3ccccc3)C)C)[C@@H](c3ccccc3)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: 12.4332 ± 0.0004 Å
• b: 19.3921 ± 0.0006 Å
• c: 19.9589 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4812.2 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.96 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: 0.0942
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No