Information card for entry 4073788

Structure parameters

• Formula: C27 H24 F6 Fe O3 P2
• Calculated formula: C27 H24 F6 Fe O3 P2
• SMILES: [Fe]123(C#[O])([CH](C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)=[C]3(C)[CH]2=[CH2]1)(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: 10.279 ± 0.005 Å
• b: 12.861 ± 0.005 Å
• c: 21.041 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2781.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No