Information card for entry 4078557

Structure parameters

• Formula: C46 H74 F2 Fe2 N6
• Calculated formula: C46 H74 F2 Fe2 N6
• SMILES: [Fe]12([Fe](F)(N1c1c(cccc1C(C)C)C(C)C)(N2c1c(cccc1C(C)C)C(C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C)(F)=C1N(C(C)C)C(C)=C(N1C(C)C)C
• Title of publication: Dinuclear Iron‒Imido Complexes withN-Heterocyclic Carbene Ligation: Synthesis, Structure, and Redox Reactivity
• Authors of publication: Zhang, Qiang; Xiang, Li; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4537
• a: 17.8374 ± 0.0015 Å
• b: 20.5763 ± 0.0017 Å
• c: 25.961 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9528.4 ± 1.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No