Information card for entry 4077784

Structure parameters

• Formula: C26 H22 Fe2 N O6 P
• Calculated formula: C26 H22 Fe2 N O6 P
• SMILES: [Fe]12([Fe]([C](=C1C)=C=NC(C)(C)C)(C#[O])(C#[O])(C#[O])[P]2(c1ccccc1)c1ccccc1)(C#[O])(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: 28.981 ± 0.002 Å
• b: 13.2742 ± 0.0011 Å
• c: 15.5704 ± 0.0014 Å
• α: 90°
• β: 115.623 ± 0.002°
• γ: 90°
• Cell volume: 5400.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No