Information card for entry 4111711

Structure parameters

• Common name: 2(tBupy)
• Formula: C44 H66 F Fe N3
• Calculated formula: C44 H66 F Fe N3
• SMILES: [Fe]1(F)([n]2ccc(C(C)(C)C)cc2)[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
• 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: 13.9028 ± 0.0006 Å
• b: 20.4954 ± 0.0009 Å
• c: 18.804 ± 0.0006 Å
• α: 90°
• β: 128.169 ± 0.002°
• γ: 90°
• Cell volume: 4212.5 ± 0.3 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: 0.1164
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No