Information card for entry 4108084

Structure parameters

• Formula: C23 H20 Cl2 N O P Pd
• Calculated formula: C23 H20 Cl2 N O P Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)[O]=n1ccccc1
• Title of publication: Palladium-Catalyzed C-H Functionalization of Pyridine N-Oxides: Highly Selective Alkenylation and Direct Arylation with Unactivated Arenes
• Authors of publication: Seung Hwan Cho; Seung Jun Hwang; Sukbok Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 9254 - 9256
• a: 10.2146 ± 0.0004 Å
• b: 14.2563 ± 0.0007 Å
• c: 15.4161 ± 0.0008 Å
• α: 90°
• β: 90.814 ± 0.003°
• γ: 90°
• Cell volume: 2244.7 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No