Information card for entry 7704718

Structure parameters

• Formula: C81 H62 Cl2 Co F10 N3 O0.5
• Calculated formula: C81 H62 Cl2 Co F10 N3 O0.5
• SMILES: [Co]12(Cl)(Cl)[n]3c4C(=[N]1c1c(C(c5ccc(F)cc5)c5ccc(F)cc5)cc(cc1F)C(c1ccc(F)cc1)c1ccc(F)cc1)CCCCc4cc1c3C(=[N]2c2c(F)cc(cc2C(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1.O(CC)CC
• Title of publication: Bis-cycloheptyl-fused bis(imino)pyridine-cobalt catalysts for PE wax formation: positive effects of fluoride substitution on catalytic performance and thermal stability.
• Authors of publication: Zhang, Qiuyue; Wu, Ningning; Xiang, Junfeng; Solan, Gregory A.; Suo, Hongyi; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 27
• Pages of publication: 9425 - 9437
• a: 15.6079 ± 0.0002 Å
• b: 28.3387 ± 0.0004 Å
• c: 33.8316 ± 0.0005 Å
• α: 90°
• β: 92.573 ± 0.001°
• γ: 90°
• Cell volume: 14948.9 ± 0.4 ų
• Cell temperature: 169.99 ± 0.12 K
• Ambient diffraction temperature: 169.99 ± 0.12 K
• Number of distinct elements: 7
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No