Information card for entry 4109577

Structure parameters

• Formula: C65 H74 N2 O4 P2 Pd
• Calculated formula: C65 H74 N2 O4 P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(N(c1ccc(cc1)C)c1ccc(cc1)C)c1ncccc1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Lewis Acid Acceleration of C-N Bond-Forming Reductive Elimination from Heteroarylpalladium Complexes and Catalytic Amidation of Heteroaryl Bromides
• Authors of publication: Qilong Shen; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7734 - 7735
• a: 12.778 ± 0.003 Å
• b: 21.822 ± 0.004 Å
• c: 20.534 ± 0.004 Å
• α: 90°
• β: 96.34 ± 0.03°
• γ: 90°
• Cell volume: 5691 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No