Information card for entry 1556299

Structure parameters

• Formula: C41 H43 Cl2 Fe N3 O3
• Calculated formula: C41 H43 Cl2 Fe N3 O3
• SMILES: [Fe]12(Cl)(Cl)[n]3c(cccc3C(=[N]2c2c(cc(cc2C)C)C)Oc2ccccc2)C(=[N]1c1c(cc(cc1C)C)C)Oc1ccccc1.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: 16.114 ± 0.002 Å
• b: 8.9394 ± 0.0007 Å
• c: 27.383 ± 0.004 Å
• α: 90°
• β: 99.828 ± 0.014°
• γ: 90°
• Cell volume: 3886.6 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1164
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No