Information card for entry 1556298

Structure parameters

• Formula: C28 H33 Cl4 Fe N3 S2
• Calculated formula: C28 H33 Cl4 Fe N3 S2
• SMILES: c12cccc3C(=[N]([Fe]([n]23)([N](=C1SC)c1c(cc(cc1C)C)C)(Cl)Cl)c1c(cc(cc1C)C)C)SC.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: 23.2849 ± 0.0008 Å
• b: 16.2809 ± 0.0004 Å
• c: 17.6654 ± 0.0005 Å
• α: 90°
• β: 106.957 ± 0.003°
• γ: 90°
• Cell volume: 6405.8 ± 0.3 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: 0.0892
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No