Information card for entry 4064656

Structure parameters

• Formula: C40 H32 Br4 N4 O6 Pd2
• Calculated formula: C40 H32 Br4 N4 O6 Pd2
• SMILES: [Pd]12(N3C(C(Br)=C(Br)C3=O)=[O][Pd]3(N4C(C(Br)=C(Br)C4=O)=[O]1)[N](=Cc1c3cccc1)c1ccccc1)[N](=Cc1c2cccc1)c1ccccc1.C(=O)(C)C.O=C(C)C
• 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: 15.8215 ± 0.0008 Å
• b: 11.6601 ± 0.0006 Å
• c: 22.623 ± 0.0011 Å
• α: 90°
• β: 97.575 ± 0.001°
• γ: 90°
• Cell volume: 4137.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No