Information card for entry 4078996

Structure parameters

• Formula: C39 H45 Cl F2 N2 Pd
• Calculated formula: C39 H45 Cl F2 N2 Pd
• SMILES: [Pd]1([N](c2c(C(C)C)cccc2C(C)C)=C(C(c2ccc(F)cc2)=[N]1c1c(C(C)C)cccc1C(C)C)c1ccc(F)cc1)(C)Cl
• 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: 10.0707 ± 0.001 Å
• b: 40.419 ± 0.004 Å
• c: 18.8682 ± 0.0015 Å
• α: 90°
• β: 111.797 ± 0.004°
• γ: 90°
• Cell volume: 7131.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No