Information card for entry 4078998

Structure parameters

• Formula: C127 H88 B2 F48 N4 O Pd
• Calculated formula: C127.3 H87.92 B2 F48 N4 O0.53 Pd
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1([N]2[Pd]3([N](=C(C=2c2ccccc2)c2ccccc2)c2c(cccc2C)C)[N](c2c(cccc2C)C)=C(C(=[N]3c2c(cccc2C)C)c2ccccc2)c2ccccc2)c(cccc1C)C.O(CC)CC.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(CC)CCC.O
• 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: 16.721 Å
• b: 17.548 Å
• c: 24.927 Å
• α: 74.65°
• β: 87.55°
• γ: 76.33°
• Cell volume: 6851.84 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2778
• Weighted residual factors for all reflections included in the refinement: 0.3422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No