Information card for entry 7014883

Structure parameters

• Formula: C62 H78 Cl2 Fe2 N2 O4
• Calculated formula: C62 H78 Cl2 Fe2 N2 O4
• SMILES: [Fe]123([Cl][Fe]45([Cl]1)Oc1c(C(C)(C)C)cc(C)cc1C[N]5(Cc1ccccc1)Cc1cc(C)cc(C(C)(C)C)c1O4)Oc1c(C(C)(C)C)cc(C)cc1C[N]3(Cc1ccccc1)Cc1cc(C)cc(C(C)(C)C)c1O2
• Title of publication: Catalytic alkylation of aryl Grignard reagents by iron(III) amine-bis(phenolate) complexes.
• Authors of publication: Qian, Xin; Dawe, Louise N.; Kozak, Christopher M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 933 - 943
• a: 13.052 ± 0.003 Å
• b: 13.686 ± 0.003 Å
• c: 18.072 ± 0.003 Å
• α: 100.96 ± 0.002°
• β: 101.664 ± 0.003°
• γ: 106.866 ± 0.002°
• Cell volume: 2917 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No