Information card for entry 4063928

Structure parameters

• Formula: C21 H13 Cl F5 N3 O3 Pd S
• Calculated formula: C21 H13 Cl F5 N3 O3 Pd S
• SMILES: [Pd]1([n]2c3c4[n]1cccc4ccc3ccc2c1c(F)cccc1F)(Cl)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• 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: 6.5952 ± 0.0014 Å
• b: 12.156 ± 0.003 Å
• c: 14.847 ± 0.003 Å
• α: 102.481 ± 0.004°
• β: 99.258 ± 0.002°
• γ: 105.172 ± 0.003°
• Cell volume: 1091.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No