Information card for entry 4114076

Structure parameters

• Common name: [PdCl(C6H4OMe)(C3H2N2tBu2)2].2(C6D6)
• Formula: C41 H47 Cl D12 N4 O Pd
• Calculated formula: C41 H59 Cl N4 O Pd
• Title of publication: Synthetic, Structural, and Mechanistic Studies on the Oxidative Addition of Aromatic Chlorides to a Palladium (N-Heterocyclic Carbene) Complex: Relevance to Catalytic Amination
• Authors of publication: Alexandra K. de K. Lewis; Stephen Caddick; F. Geoffrey N. Cloke; Norman C. Billingham; Peter B. Hitchcock; John Leonard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10066 - 10073
• a: 12.9986 ± 0.0001 Å
• b: 13.6632 ± 0.0001 Å
• c: 23.115 ± 0.0002 Å
• α: 90°
• β: 99.423 ± 0.001°
• γ: 90°
• Cell volume: 4049.89 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No