Information card for entry 4064999

Structure parameters

• Formula: C39 H37 N2 O4 P Pd
• Calculated formula: C39 H37 N2 O4 P Pd
• SMILES: C1(N(C=CN1Cc1ccccc1)Cc1ccccc1)=[Pd](OC(=O)C)(OC(=O)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Direct C5-Arylation Reaction between Imidazoles and Aryl Chlorides Catalyzed by Palladium Complexes with Phosphines and N-Heterocyclic Carbenes
• Authors of publication: Kumar, P. Vijaya; Lin, Wu-Shien; Shen, Jiun-Shian; Nandi, Debkumar; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5160
• a: 8.722 ± 0.007 Å
• b: 22.61 ± 0.017 Å
• c: 18.121 ± 0.014 Å
• α: 90°
• β: 101.992 ± 0.017°
• γ: 90°
• Cell volume: 3496 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1192
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No