Information card for entry 1550751

Structure parameters

• Formula: C49 H63 Cl N2 Pd
• Calculated formula: C49 H63 Cl N2 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@@H]1c3c([C@H]2c2c1cc(cc2)C(C)(C)C)cc(cc3)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)C.[Pd]1([N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)[C@H]1c3c([C@@H]2c2c1cc(cc2)C(C)(C)C)cc(cc3)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)C
• Title of publication: Living (co)polymerization of ethylene and bio-based furfuryl acrylate using dibenzobarrelene derived α-diimine palladium catalysts
• Authors of publication: Du, Cheng; Zhong, Liu; Gao, Jie; Zhong, Shuhuang; Liao, Heng; Gao, Haiyang; Wu, Qing
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 2029
• a: 24.7912 ± 0.0003 Å
• b: 24.7912 ± 0.0003 Å
• c: 31.0121 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19060.1 ± 0.5 ų
• Cell temperature: 149.97 ± 0.1 K
• Ambient diffraction temperature: 149.97 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No