Information card for entry 4119342

Structure parameters

• Formula: C34 H44 N4 O8 Pd2
• Calculated formula: C34 H44 N4 O8 Pd2
• SMILES: C1(=O)N([C@@H]2C[C@@H]3C[C@@H]([C@H]2C3)C(C)C)[Pd]23([n]4c1cccc4)[O]=C(O[Pd]13(N(C(=O)c3cccc[n]13)[C@@H]1C[C@@H]3C[C@@H]([C@H]1C3)C(C)C)[O]=C(O2)O)O.C1(=O)N([C@H]2C[C@H]3C[C@H]([C@@H]2C3)C(C)C)[Pd]23([n]4c1cccc4)[O]=C(O[Pd]13(N(C(=O)c3cccc[n]13)[C@H]1C[C@H]3C[C@H]([C@@H]1C3)C(C)C)[O]=C(O2)O)O
• Title of publication: Palladium-Catalyzed Picolinamide-Directed Alkylation of Unactivated C(sp3)-H Bonds with Alkyl Iodides
• Authors of publication: Shu-Yu Zhang; Gang He; William A. Nack; Yingsheng Zhao; Qiong Li; Gong Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2124 - 2127
• a: 36 ± 0.016 Å
• b: 36 ± 0.016 Å
• c: 16.05 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18014 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No