Information card for entry 4105087

Structure parameters

• Formula: C23 H26 Cl N3 O Pd
• Calculated formula: C23 H26 Cl N3 O Pd
• SMILES: [Pd]1(c2cccc3c2c2c(cc3)ccc[n]12)(Cl)=C1N(C=CN1CC(O)(C)C)C(C)C
• Title of publication: Chelating N-Heterocyclic Carbene Alkoxide as a Supporting Ligand for PdII/IV C-H Bond Functionalization Catalysis
• Authors of publication: Polly L. Arnold; Melanie S. Sanford; Stephen M. Pearson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13912 - 13913
• a: 10.604 ± 0.006 Å
• b: 12.799 ± 0.007 Å
• c: 15.992 ± 0.009 Å
• α: 90°
• β: 99.688 ± 0.001°
• γ: 90°
• Cell volume: 2139 ± 2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No