Information card for entry 7050628

Structure parameters

• Formula: C11 H14 F6 Fe N O2 P
• Calculated formula: C11 H14 F6 Fe N O2 P
• SMILES: [Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])CC=[N+](C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: ?-Donor olefin substituents alter olefin binding to CpFe(CO)2+Electronic supplementary information available: selected bond lengths and angles in CpFe(CO)2(H2C?CHNMe2)+ and CpFe(CO)2(H2C?CHOEt)+; calculated orbital occupancies and natural charges in the iron-olefin complex and the free olefin. See http://www.rsc.org/suppdata/nj/b3/b305252d/
• Authors of publication: Watson, Lori A.; Franzman, Bethany; Bollinger, John C.; Caulton, Kenneth G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 1769
• a: 7.3364 ± 0.0017 Å
• b: 25.006 ± 0.006 Å
• c: 8.175 ± 0.0018 Å
• α: 90°
• β: 100.73 ± 0.006°
• γ: 90°
• Cell volume: 1473.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No