Information card for entry 4111707

Structure parameters

• Common name: 4
• Chemical name: L(tBu)FeSSiMe3
• Formula: C38 H62 Fe N2 S Si
• Calculated formula: C38 H62 Fe N2 S Si
• SMILES: [Fe]1(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)S[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: 15.403 ± 0.0008 Å
• b: 26.3684 ± 0.0015 Å
• c: 19.7988 ± 0.0011 Å
• α: 90°
• β: 97.304 ± 0.001°
• γ: 90°
• Cell volume: 7976.1 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No