Information card for entry 4514706

Structure parameters

• Formula: C28 H26 N4 O2 Pd
• Calculated formula: C28 H26 N4 O2 Pd
• SMILES: [Pd]12([n]3c(c4ccccc4cc3)C(=O)N1CC(=C)C)[n]1c(c3ccccc3cc1)C(=O)N2CC(=C)C
• Title of publication: Palladium(II)-Catalyzed Stereospecific Alkenyl C‒H Bond Alkylation of Allylamines with Alkyl Iodides
• Authors of publication: Luo, Yun-Cheng; Yang, Chao; Qiu, Sheng-Qi; Liang, Qiu-Ju; Xu, Yun-He; Loh, Teck-Peng
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 4271
• a: 8.3908 ± 0.0002 Å
• b: 20.0893 ± 0.0006 Å
• c: 14.6398 ± 0.0004 Å
• α: 90°
• β: 100.46 ± 0.003°
• γ: 90°
• Cell volume: 2426.75 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No