Information card for entry 7014882

Structure parameters

• Formula: C66 H102 Cl2 Fe2 N2 O4
• Calculated formula: C66 H102 Cl2 Fe2 N2 O4
• SMILES: c12c(C(C)(C)C)cc(cc2C[N]2(CCC)Cc3cc(cc(C(C)(C)C)c3O[Fe]32(O1)[Cl][Fe]12([N](Cc4c(c(C(C)(C)C)cc(C(C)(C)C)c4)O1)(CCC)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O2)[Cl]3)C(C)(C)C)C(C)(C)C
• 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: 10.248 ± 0.008 Å
• b: 11.616 ± 0.009 Å
• c: 14.662 ± 0.012 Å
• α: 99.827 ± 0.014°
• β: 104.057 ± 0.012°
• γ: 92.03 ± 0.02°
• Cell volume: 1663 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1381
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.3793
• Weighted residual factors for all reflections included in the refinement: 0.3897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.627
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No