Information card for entry 1504949

Structure parameters

• Formula: C56 H61 Cl N2 Pd
• Calculated formula: C56 H61 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N([C@H]([C@@H](N3c3c4ccccc4ccc3C(C)C)c3ccccc3)c3ccccc3)c3c4ccccc4ccc3C(C)C)C[CH]1=[CH]2c1ccccc1.CCCCCC
• Title of publication: Matching the chirality of monodentate N-heterocyclic carbene ligands: a case study on well-defined palladium complexes for the asymmetric alpha-arylation of amides.
• Authors of publication: Luan, Xinjun; Mariz, Ronaldo; Robert, Carine; Gatti, Michele; Blumentritt, Sascha; Linden, Anthony; Dorta, Reto
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5569 - 5572
• a: 12.3227 ± 0.0002 Å
• b: 15.878 ± 0.0003 Å
• c: 13.5239 ± 0.0002 Å
• α: 90°
• β: 113.169 ± 0.0012°
• γ: 90°
• Cell volume: 2432.67 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No