Information card for entry 4111709

Structure parameters

• Common name: 6(2)
• Formula: C62 H94 Fe2 N4 O
• Calculated formula: C62 H94 Fe2 N4 O
• SMILES: [Fe]123(N(c4c(cccc4C(C)C)C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)[Fe]1(N(c4c(C(C)C)cccc4C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)([H]2)[H]3.O(CC)CC
• Title of publication: Synthesis and Reactivity of Low-Coordinate Iron(II) Fluoride Complexes and Their Use in the Catalytic Hydrodefluorination of Fluorocarbons
• Authors of publication: Javier Vela; Jeremy M. Smith; Ying Yu; Nicole A. Ketterer; Christine J. Flaschenriem; Rene J. Lachicotte; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7857 - 7870
• a: 11.5959 ± 0.0015 Å
• b: 18.315 ± 0.002 Å
• c: 28.59 ± 0.004 Å
• α: 90°
• β: 98.87 ± 0.002°
• γ: 90°
• Cell volume: 5999.3 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2056
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No