Information card for entry 4077786

Structure parameters

• Formula: C25 H24 Fe2 N O6 P
• Calculated formula: C25 H24 Fe2 N O6 P
• SMILES: [Fe]123([Fe]4([CH2]=[C]14CC(=[O]2)NC(C)(C)C)(C#[O])(C#[O])(C#[O])[P]3(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Regioselective Addition oftert-BuN⋮C to the α Carbon Atom of the Allenyl Ligand in [Fe2(CO)6(μ-PPh2){μ-η1:η2α,β-(H)CαCβCγH2}]: Formation of [Fe2(CO)6(μ-PPh2){μ-η1:η1-(tert-BuN⋮C)CCCH3}] and [Fe2(CO)6(μ-PPh2)(μ-η1:η2-{tert-BuNHC(O)CH2}CCH2)] via Competitive 1,3-Hydrogen Migration and Hydrolysis of the Reactive Allene-Bridged Intermediate [Fe2(CO)6(μ-PPh2){μ-η1:η1-(tert-BuNC)HCCCH2}]
• Authors of publication: Doherty, Simon; Hogarth, Graeme; Waugh, Mark; Scanlan, Tom H.; Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3178
• a: 8.5433 ± 0.0005 Å
• b: 11.6773 ± 0.0007 Å
• c: 13.413 ± 0.0007 Å
• α: 91.276 ± 0.002°
• β: 99.797 ± 0.002°
• γ: 103.431 ± 0.002°
• Cell volume: 1279.87 ± 0.13 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No