Information card for entry 1556307

Structure parameters

• Formula: C44.5 H50 Cl5 Fe N3 S2
• Calculated formula: C44.5 H50 Cl5 Fe N3 S2
• SMILES: c12cccc3C(=[N]([Fe]([n]23)([N](=C1Sc1ccccc1)c1c(cccc1C(C)C)C(C)C)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)Sc1ccccc1.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: 34.005 ± 0.003 Å
• b: 10.0092 ± 0.0011 Å
• c: 27.105 ± 0.003 Å
• α: 90°
• β: 94.482 ± 0.007°
• γ: 90°
• Cell volume: 9197.3 ± 1.7 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 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: 0.1005
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No