Information card for entry 4117327

Structure parameters

• Formula: C41 H36 Cl2 N2 O4 Pd2
• Calculated formula: C41 H36 Cl2 N2 O4 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[n]1ccccc1[C@@H](c1c3cccc1)c1ccccc1)[n]1ccccc1[C@H](c1c2cccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Key Mechanistic Features of Enantioselective C-H Bond Activation Reactions Catalyzed by [(Chiral Mono-N-Protected Amino Acid)-Pd(II)] Complexes
• Authors of publication: Djamaladdin G. Musaev; Alexey Kaledin; Bing-Feng Shi; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1690 - 1698
• a: 47.632 ± 0.01 Å
• b: 11.154 ± 0.002 Å
• c: 14.125 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7504 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No