Information card for entry 4103268

Structure parameters

• Formula: C35 H26 Cl2 N4 O4 Pd2
• Calculated formula: C35 H26 Cl2 N4 O4 Pd2
• SMILES: [Pd]123([Pd]4([O]=C5N2C(=O)CC5)([n]2cccc5ccc6cccc4c6c25)N2C(=[O]1)CCC2=O)[n]1cccc2ccc4cccc3c4c12.C(Cl)Cl
• Title of publication: On the Mechanism of Palladium-Catalyzed Aromatic C-H Oxidation
• Authors of publication: David C. Powers; Daphne Y. Xiao; Matthias A. L. Geibel; Tobias Ritter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14530 - 14536
• a: 11.2731 ± 0.0019 Å
• b: 12.654 ± 0.002 Å
• c: 12.768 ± 0.002 Å
• α: 78.801 ± 0.002°
• β: 67.287 ± 0.002°
• γ: 88.854 ± 0.003°
• Cell volume: 1645.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No