Information card for entry 4111713

Structure parameters

• Common name: 1(CF3py)
• Formula: C42 H59 F4 Fe N3 O
• Calculated formula: C42 H59 F4 Fe N3 O
• 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: 8.9028 ± 0.0008 Å
• b: 12.657 ± 0.0011 Å
• c: 18.2746 ± 0.0015 Å
• α: 93.323 ± 0.001°
• β: 101.575 ± 0.002°
• γ: 94.635 ± 0.002°
• Cell volume: 2004.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No