Information card for entry 4022467

Structure parameters

• Formula: C36 H40 Cl2 N4 O2 Pd
• Calculated formula: C36 H40 Cl2 N4 O2 Pd
• SMILES: [Pd]([N](CCC)=C(c1ccccc1)NC(=O)c1ccc(cc1)C)([N](CCC)=C(c1ccccc1)NC(=O)c1ccc(cc1)C)(Cl)Cl
• Title of publication: N-Acylamidine Palladium(II) Complexes. Synthesis, Structures, and Catalytic Activity for Suzuki-Miyaura Cross-Coupling Reactions: Experiments and DFT Calculations
• Authors of publication: Jan K. Eberhardt; Roland Fröhlich; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6690 - 6694
• a: 9.44 ± 0.001 Å
• b: 10.181 ± 0.001 Å
• c: 10.621 ± 0.001 Å
• α: 68.3 ± 0.01°
• β: 89.88 ± 0.01°
• γ: 67.89 ± 0.01°
• Cell volume: 867.47 ± 0.15 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No