Information card for entry 4064655

Structure parameters

• Formula: C38 H33 N2 O5 P Pd
• Calculated formula: C38 H33 N2 O5 P Pd
• SMILES: [Pd]1(c2ccccc2C=[N]1c1ccccc1)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)N1C(=O)C=CC1=O
• Title of publication: Synthesis and Characterization of Imine-Palladacycles Containing Imidate “Pseudohalide” Ligands: Efficient Suzuki‒Miyaura Cross-Coupling Precatalysts and Their Activation To Give Pd0LnSpecies (L = Phosphine)
• Authors of publication: Serrano, José Luis; García, Luis; Pérez, José; Pérez, Eduardo; García, Joaquín; Sánchez, Gregorio; Sehnal, Petr; De Ornellas, Sara; Williams, Thomas J.; Fairlamb, Ian J. S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5095
• a: 11.3096 ± 0.0004 Å
• b: 12.4295 ± 0.0005 Å
• c: 23.38 ± 0.0009 Å
• α: 90°
• β: 94.177 ± 0.001°
• γ: 90°
• Cell volume: 3277.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No