Information card for entry 7062322

Structure parameters

• Formula: C53 H49 Cl8 Fe N4
• Calculated formula: C53 Cl6 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](=C(c3[n]2c(C(=[N]1c1c(CC)cc(cc1CC)C)C)ccc3)C)c1c(cc(cc1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: Unimodal polyethylenes of high linearity and narrow dispersity by using ortho-4,4′-dichlorobenzhydryl-modified bis(imino)pyridyl-iron catalysts
• Authors of publication: Liu, Tian; Ma, Yanping; Solan, Gregory A.; Sun, Yang; Sun, Wen-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 5786 - 5795
• a: 9.6074 ± 0.0002 Å
• b: 35.677 ± 0.001 Å
• c: 15.0592 ± 0.0006 Å
• α: 90°
• β: 97.548 ± 0.003°
• γ: 90°
• Cell volume: 5117 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No