Information card for entry 4111708

Structure parameters

• Common name: 5
• Formula: C40 H62 Fe N2 Si
• Calculated formula: C40 H62 Fe N2 Si
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C#C[Si](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: 16.941 ± 0.002 Å
• b: 12.5476 ± 0.0016 Å
• c: 19.408 ± 0.003 Å
• α: 90°
• β: 90.781 ± 0.002°
• γ: 90°
• Cell volume: 4125.2 ± 1 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: 0.0782
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No