Information card for entry 1556308

Structure parameters

• Formula: C44.5 H50 Cl5 Co N3 S2
• Calculated formula: C44.5 H50 Cl5 Co N3 S2
• SMILES: c12cccc(C(=[N]3c4c(cccc4C(C)C)C(C)C)Sc4ccccc4)[n]2[Co]3([N](=C1Sc1ccccc1)c1c(cccc1C(C)C)C(C)C)(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: The effect of imine-carbon substituents in bis(imino)pyridine-based ethylene polymerisation catalysts across the transition series
• Authors of publication: Smit, Theo M.; Tomov, Atanas K.; Britovsek, George J. P.; Gibson, Vernon C.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 643
• a: 34.234 ± 0.006 Å
• b: 10.0665 ± 0.001 Å
• c: 27.315 ± 0.004 Å
• α: 90°
• β: 93.888 ± 0.012°
• γ: 90°
• Cell volume: 9392 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No