Information card for entry 4111710

Structure parameters

• Common name: 2(CH3CN)
• Formula: C39 H59 F Fe N4
• Calculated formula: C39 H59 F Fe N4
• SMILES: [Fe]1(F)([N](=C(C(C)(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[N]#CC.N#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: 9.864 ± 0.0009 Å
• b: 12.2956 ± 0.0011 Å
• c: 17.9941 ± 0.0016 Å
• α: 96.695 ± 0.002°
• β: 97.672 ± 0.002°
• γ: 112.544 ± 0.002°
• Cell volume: 1963.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.39
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No