Information card for entry 7039221

Structure parameters

• Formula: C52 H47 Fe N2 O5
• Calculated formula: C52 H47 Fe N2 O5
• SMILES: [Fe]12(OC(=CC(=[N]1C(C(C)(C)C(=O)OC)c1[n]2cccc1)C)C)(Oc1c(cccc1c1ccccc1)c1ccccc1)Oc1c(cccc1c1ccccc1)c1ccccc1
• Title of publication: Iron(ii) β-ketiminate complexes as mediators of controlled radical polymerisation.
• Authors of publication: Lake, Benjamin R. M.; Shaver, Michael P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15840 - 15849
• a: 11.8082 ± 0.0003 Å
• b: 12.056 ± 0.0004 Å
• c: 15.9552 ± 0.0004 Å
• α: 84.253 ± 0.002°
• β: 75.27 ± 0.002°
• γ: 75.487 ± 0.002°
• Cell volume: 2125.02 ± 0.11 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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 all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No