Information card for entry 4073787

Structure parameters

• Formula: C26 H24 F6 Fe O2 P2
• Calculated formula: C26 H24 F6 Fe O2 P2
• SMILES: [Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([CH2]=[CH]3[C]1(C)=[CH]4C2)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Preparation, Characterization, and Reactivity of (3-Methylpentadienyl)iron(1+) Cations
• Authors of publication: Chaudhury, Subhabrata; Li, Shukun; Bennett, Dennis W.; Siddiquee, Tasneem; Haworth, Daniel T.; Donaldson, William A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5295
• a: 11.782 ± 0.005 Å
• b: 9.46 ± 0.005 Å
• c: 12.125 ± 0.005 Å
• α: 90 ± 0.005°
• β: 105.38 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1303 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No