Information card for entry 4107653

Structure parameters

• Formula: C9 H20 N2
• Calculated formula: C9 H20 N2
• SMILES: [N+](CC)(CC)(CC)CC.[C-]#N
• 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: 12.025 ± 0.003 Å
• b: 20.71 ± 0.004 Å
• c: 14.224 ± 0.003 Å
• α: 90°
• β: 123.98 ± 0.014°
• γ: 90°
• Cell volume: 2937.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No