Information card for entry 4107654

Structure parameters

• Formula: C38 H30 N2 P2 Pd
• Calculated formula: C38 H30 N2 P2 Pd
• SMILES: C(#N)[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.1134 ± 0.0008 Å
• b: 9.7354 ± 0.0008 Å
• c: 10.2226 ± 0.0009 Å
• α: 110.877 ± 0.001°
• β: 93.084 ± 0.001°
• γ: 108.097 ± 0.001°
• Cell volume: 791.57 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No