Information card for entry 7014884

Structure parameters

• Formula: C30.5 H44 Br2 Fe N O2
• Calculated formula: C30.5 H36.5 Br2 Fe N O2
• 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: 11.5336 ± 0.0018 Å
• b: 16.678 ± 0.003 Å
• c: 16.891 ± 0.003 Å
• α: 90°
• β: 98.51 ± 0.003°
• γ: 90°
• Cell volume: 3213.3 ± 1 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No