Information card for entry 4105088

Structure parameters

• Formula: C26 H31 Cl2 N3 O2 Pd
• Calculated formula: C26 H31 Cl2 N3 O2 Pd
• SMILES: C1(C)(C)CN2C(N(C(C)C)C=C2)=[Pd]2(c3c4c5c(ccc[n]25)ccc4ccc3)(Cl)(Cl)O1.O=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: 13.5786 ± 0.0007 Å
• b: 12.6706 ± 0.0006 Å
• c: 15.1481 ± 0.0008 Å
• α: 90°
• β: 97.18°
• γ: 90°
• Cell volume: 2585.8 ± 0.2 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: 0.0307
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No