Information card for entry 7014881

Structure parameters

• Formula: C54 H78 Cl2 Fe2 N2 O4
• Calculated formula: C54 H78 Cl2 Fe2 N2 O4
• SMILES: c12c(C(C)(C)C)cc(cc2C[N]2(CCC)Cc3c(O[Fe]42(O1)[Cl][Fe]12([N](Cc5c(c(C(C)(C)C)cc(C)c5)O1)(CCC)Cc1cc(C)cc(C(C)(C)C)c1O2)[Cl]4)c(C(C)(C)C)cc(c3)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: 9.997 ± 0.006 Å
• b: 11.386 ± 0.008 Å
• c: 12.879 ± 0.009 Å
• α: 80.65 ± 0.05°
• β: 71.77 ± 0.04°
• γ: 73.69 ± 0.05°
• Cell volume: 1331.9 ± 1.6 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: 0.0961
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No