Information card for entry 1556302

Structure parameters

• Formula: C38.5 H38 Cl6 Cr N3 S2
• Calculated formula: C38.5 H38 Cl6 Cr N3 S2
• SMILES: c12cccc3C(=[N]([Cr]([n]23)([N](=C1Sc1ccccc1)c1c(cc(C)cc1C)C)(Cl)(Cl)Cl)c1c(cc(cc1C)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: 12.3561 ± 0.0014 Å
• b: 19.623 ± 0.002 Å
• c: 16.75 ± 0.002 Å
• α: 90°
• β: 95.756 ± 0.015°
• γ: 90°
• Cell volume: 4040.8 ± 0.8 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No