Information card for entry 4063266

Structure parameters

• Formula: C42 H52 N6 Pd
• Calculated formula: C42 H52 N6 Pd
• SMILES: C1(N(C=CN1c1ccccn1)c1c(C(C)C)cccc1C(C)C)=[Pd](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1ccccn1)(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: 10.936 ± 0.014 Å
• b: 27.06 ± 0.03 Å
• c: 13.47 ± 0.04 Å
• α: 90°
• β: 107.64 ± 0.19°
• γ: 90°
• Cell volume: 3799 ± 13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No