Information card for entry 7062321

Structure parameters

• Formula: C52 H46 Cl6 Fe N3
• Calculated formula: C52 H46 Cl6 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1CC)CC)C)ccc3)C)c1c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc(cc1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C
• 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: 9.5593 ± 0.0003 Å
• b: 35.4325 ± 0.0009 Å
• c: 14.4482 ± 0.0004 Å
• α: 90°
• β: 106.61 ± 0.003°
• γ: 90°
• Cell volume: 4689.5 ± 0.2 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 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: 0.0951
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No