Information card for entry 4114075

Structure parameters

• Common name: [PdCl(C3H2N2tBu2)2(C6H4COOMe)].1/2C6D6)
• Formula: C33 H47 Cl D3 N4 O2 Pd
• Calculated formula: C33 H50 Cl N4 O2 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: 9.9479 ± 0.0002 Å
• b: 13.4003 ± 0.0002 Å
• c: 25.1111 ± 0.0003 Å
• α: 90°
• β: 90.684 ± 0.001°
• γ: 90°
• Cell volume: 3347.19 ± 0.09 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: 0.0336
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No