Information card for entry 4111704

Structure parameters

• Common name: 1(2)
• Formula: C58 H82 F2 Fe2 N4
• Calculated formula: C58 H82 F2 Fe2 N4
• SMILES: [F]1[Fe]2([F][Fe]31N(c1c(cccc1C(C)C)C(C)C)C(=CC(C)=[N]3c1c(cccc1C(C)C)C(C)C)C)N(c1c(C(C)C)cccc1C(C)C)C(=CC(C)=[N]2c1c(cccc1C(C)C)C(C)C)C
• 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: 15.2552 ± 0.001 Å
• b: 16.7611 ± 0.0011 Å
• c: 21.8794 ± 0.0014 Å
• α: 90°
• β: 91.146 ± 0.001°
• γ: 90°
• Cell volume: 5593.3 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No