Information card for entry 4102126

Structure parameters

• Formula: C18 H24 N2 O4 Pd
• Calculated formula: C18 H24 N2 O4 Pd
• SMILES: c1(cccc(C)[n]1[Pd]([n]1c(cccc1C)C)(OC(=O)C)OC(=O)C)C
• Title of publication: Palladium-Catalyzed Benzylic Addition of 2-Methyl Azaarenes to N-Sulfonyl Aldimines via C-H Bond Activation
• Authors of publication: Bo Qian; Shengmei Guo; Jianping Shao; Qiming Zhu; Lei Yang; Chungu Xia; Hanmin Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3650 - 3651
• a: 8.4123 ± 0.0006 Å
• b: 8.5007 ± 0.0006 Å
• c: 8.5524 ± 0.0006 Å
• α: 90.341 ± 0.004°
• β: 118.496 ± 0.003°
• γ: 116.53 ± 0.003°
• Cell volume: 461.86 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No