Information card for entry 4104175

Structure parameters

• Formula: C46 H80 N2 O4 Pd
• Calculated formula: C46 H80 N2 O4 Pd
• SMILES: c1(cccc(C[C@@H](CC)CCCC)[n]1[Pd](OC(=O)C)([n]1c(cccc1C[C@H](CC)CCCC)C[C@@H](CC)CCCC)OC(=O)C)C[C@H](CC)CCCC
• Title of publication: Pd(II)-Catalyzed Olefination of Electron-Deficient Arenes Using 2,6-Dialkylpyridine Ligands
• Authors of publication: Yang-Hui Zhang; Bing-Feng Shi; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5072 - 5074
• a: 9.2776 ± 0.0002 Å
• b: 10.3304 ± 0.0003 Å
• c: 12.6608 ± 0.0003 Å
• α: 98.689 ± 0.002°
• β: 101.268 ± 0.002°
• γ: 101.819 ± 0.002°
• Cell volume: 1141.5 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No