Information card for entry 4078995

Structure parameters

• Formula: C39 H47 Cl N2 Pd
• Calculated formula: C39 H47 Cl N2 Pd
• SMILES: [Pd]1([N](c2c(C(C)C)cccc2C(C)C)=C(C(=[N]1c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1ccccc1)(Cl)C
• Title of publication: Substituent Effects of the Backbone in α-Diimine Palladium Catalysts on Homo- and Copolymerization of Ethylene with Methyl Acrylate
• Authors of publication: Guo, Lihua; Gao, Haiyang; Guan, Qirui; Hu, Haibin; Deng, Juean; Liu, Jun; Liu, Fengshou; Wu, Qing
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6054
• a: 21.262 ± 0.004 Å
• b: 9.4135 ± 0.0017 Å
• c: 17.715 ± 0.003 Å
• α: 90°
• β: 92.592 ± 0.003°
• γ: 90°
• Cell volume: 3542 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No