Information card for entry 4102127

Structure parameters

• Formula: C14 H18 Cl2 N2 Pd
• Calculated formula: C14 H18 Cl2 N2 Pd
• SMILES: [Pd]([n]1c(cccc1C)C)([n]1c(cccc1C)C)(Cl)Cl
• 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: 7.7112 ± 0.0013 Å
• b: 8.0808 ± 0.0007 Å
• c: 8.0888 ± 0.0008 Å
• α: 117.461 ± 0.004°
• β: 113.466 ± 0.005°
• γ: 93.565 ± 0.005°
• Cell volume: 391.1 ± 0.09 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: 0.0226
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No