Information card for entry 4064658

Structure parameters

• Formula: C33 H28 N O2 P Pd
• Calculated formula: C33 H28 N O2 P Pd
• SMILES: [N]1(=Cc2c([Pd]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C)cccc2)c1ccccc1
• 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: 9.9174 ± 0.0006 Å
• b: 29.5739 ± 0.0018 Å
• c: 9.6842 ± 0.0006 Å
• α: 90°
• β: 103.483 ± 0.001°
• γ: 90°
• Cell volume: 2762.1 ± 0.3 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: 0.0427
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No