Information card for entry 4111712

Structure parameters

• Common name: 1(tBupy)
• Formula: C38 H54 F Fe N3
• Calculated formula: C38 H54 F Fe N3
• SMILES: [Fe]1(F)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(cc1)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: 8.6321 ± 0.001 Å
• b: 12.4465 ± 0.0014 Å
• c: 18.43 ± 0.002 Å
• α: 92.217 ± 0.002°
• β: 91.025 ± 0.002°
• γ: 99.486 ± 0.002°
• Cell volume: 1951 ± 0.4 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: 0.0789
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No