Information card for entry 7246023

Structure parameters

• Formula: C53 H49 Cl4 Co F2 N3
• Calculated formula: C53 H49 Cl4 Co F2 N3
• SMILES: [Co]12(Cl)(Cl)[N](=C(c3[n]1c(C(=[N]2c1c(cc(cc1CC)C)CC)C)ccc3)C)c1c(c(F)c(F)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Exploring fluoride effects in sterically enhanced cobalt ethylene polymerisation catalysts; a combined experimental and DFT study.
• Authors of publication: Li, Zilong; Ma, Yanping; Liu, Tian; Zhang, Qiuyue; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: RSC advances
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 14 - 24
• a: 24.2166 ± 0.0003 Å
• b: 14.6821 ± 0.0002 Å
• c: 16.4823 ± 0.0002 Å
• α: 90°
• β: 127.049 ± 0.001°
• γ: 90°
• Cell volume: 4677.22 ± 0.12 ų
• Cell temperature: 169.97 ± 0.11 K
• Ambient diffraction temperature: 169.97 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No