Information card for entry 4107651

Structure parameters

• Formula: C19 H41 N5 Pd
• Calculated formula: C19 H41 N5 Pd
• SMILES: [PdH](C#N)(C#N)C#N.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 19.696 ± 0.004 Å
• b: 8.3139 ± 0.0016 Å
• c: 14.012 ± 0.003 Å
• α: 90°
• β: 96.275 ± 0.002°
• γ: 90°
• Cell volume: 2280.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No