Information card for entry 4063265

Structure parameters

• Formula: C23 H31 N3 Pd
• Calculated formula: C23 H31 N3 Pd
• SMILES: c12c(ccc[n]1[Pd](=C1N2C=CN1c1c(cccc1C(C)C)C(C)C)(C)C)C
• Title of publication: Phosphine- and Pyridine-Functionalized N-Heterocyclic Carbene Methyl and Allyl Complexes of Palladium. Unexpected Regiospecificity of the Protonation Reaction of the Dimethyl Complexes
• Authors of publication: Andreas A. Danopoulos; Nikolaos Tsoureas; Stuart A. Macgregor; Christopher Smith
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 253 - 263
• a: 10.408 ± 0.006 Å
• b: 12.139 ± 0.007 Å
• c: 17.357 ± 0.011 Å
• α: 90°
• β: 105.97 ± 0.04°
• γ: 90°
• Cell volume: 2108 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1204
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No