Information card for entry 4107652

Structure parameters

• Formula: C35 H47 K N O9 P Pd
• Calculated formula: C35 H47 K N O9 P Pd
• Title of publication: Mechanisms of Catalyst Poisoning in Palladium-Catalyzed Cyanation of Haloarenes. Remarkably Facile C-N Bond Activation in the [(Ph3P)4Pd]/[Bu4N]+CN-System
• Authors of publication: Stefan Erhardt; Vladimir V. Grushin; Alison H. Kilpatrick; Stuart A. Macgregor; William J. Marshall; D. Christopher Roe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4828 - 4845
• a: 11.55 ± 0.003 Å
• b: 8.4259 ± 0.0019 Å
• c: 38.732 ± 0.008 Å
• α: 90°
• β: 96.543 ± 0.004°
• γ: 90°
• Cell volume: 3744.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No