Information card for entry 1556304

Structure parameters

• Formula: C41 H43 Br2 N3 Ni O S2
• Calculated formula: C41 H43 Br2 N3 Ni O S2
• SMILES: [Ni]12(Br)(Br)[n]3c(cccc3C(=[N]2c2c(cc(cc2C)C)C)Sc2ccccc2)C(=[N]1c1c(cc(cc1C)C)C)Sc1ccccc1.O1CCCC1
• 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: 17.54 ± 0.003 Å
• b: 20.405 ± 0.004 Å
• c: 22.23 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7956 ± 3 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1832
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No