Information card for entry 7106089

Structure parameters

• Formula: C50 H45 Cl2 Fe N3
• Calculated formula: C50 H45 Cl2 Fe N3
• SMILES: [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C)C)C)ccc3)C)c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C)(Cl)Cl
• Title of publication: Access to highly active and thermally stable iron procatalysts using bulky 2-[1-(2,6-dibenzhydryl-4-methylphenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridine ligands
• Authors of publication: Jiangang Yu; Wenjuan Zhang; Hao Liu; Xiang Hao; Wen-Hua Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3257
• a: 9.851 ± 0.002 Å
• b: 11.505 ± 0.002 Å
• c: 20.416 ± 0.004 Å
• α: 75.61 ± 0.03°
• β: 77.34 ± 0.03°
• γ: 72.54 ± 0.03°
• Cell volume: 2111.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No