Information card for entry 4087487

Structure parameters

• Formula: C42 H48 Cl2 N O3 Pd
• Calculated formula: C42 H48 Cl2 N O3 Pd
• SMILES: [Pd]1(Cl)(Cl)OC(C(=[N]1c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C)C)(C)C.OCC.OCC
• Title of publication: Aerobic and Efficient Direct Arylation of Five-Membered Heteroarenes and Their Benzocondensed Derivatives with Aryl Bromides by Bulky α-Hydroxyimine Palladium Complexes
• Authors of publication: Luo, Bao-Tian; Liu, Huan; Lin, Zhi-Jie; Jiang, Jingxing; Shen, Dong-Sheng; Liu, Rui-Zhi; Ke, Zhuofeng; Liu, Feng-Shou
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4881
• a: 8.8701 ± 0.0002 Å
• b: 22.998 ± 0.0005 Å
• c: 18.6443 ± 0.0003 Å
• α: 90°
• β: 92.01 ± 0.002°
• γ: 90°
• Cell volume: 3801 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No