Information card for entry 4063927

Structure parameters

• Formula: C20 H13 F N2 O3 Pd
• Calculated formula: C20 H13 F N2 O3 Pd
• SMILES: [Pd]12(Oc3c(c4[n]2c2c5[n]1cccc5ccc2cc4)c(F)ccc3)OC(=O)C
• Title of publication: Oxidatively Resistant Ligands for Palladium-Catalyzed Aerobic Alcohol Oxidation
• Authors of publication: Pearson, David M.; Conley, Nicholas R.; Waymouth, Robert M.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1445
• a: 7.837 ± 0.0016 Å
• b: 12.144 ± 0.002 Å
• c: 16.824 ± 0.003 Å
• α: 90°
• β: 102.423 ± 0.002°
• γ: 90°
• Cell volume: 1563.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No