Information card for entry 7106090

Structure parameters

• Formula: C54 H53 Cl2 Fe N3 O0
• Calculated formula: C54 H53 Cl2 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[N](=C(C)c3[n]2c(C(=[N]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)C)ccc3)c1c(cccc1C(C)C)C(C)C
• 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: 16.461 ± 0.003 Å
• b: 14.946 ± 0.003 Å
• c: 18.995 ± 0.004 Å
• α: 90°
• β: 90.1 ± 0.03°
• γ: 90°
• Cell volume: 4673.3 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1802
• Residual factor for significantly intense reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.3231
• Weighted residual factors for all reflections included in the refinement: 0.3416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No