Information card for entry 4077785

Structure parameters

• Formula: C29 H31 Fe2 N2 O6 P
• Calculated formula: C29 H31 Fe2 N2 O6 P
• SMILES: [Fe]12([Fe](C(=C1C)C(=[NH+]C(C)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: 9.4537 ± 0.0006 Å
• b: 19.1346 ± 0.0011 Å
• c: 17.1325 ± 0.001 Å
• α: 90°
• β: 102.218 ± 0.002°
• γ: 90°
• Cell volume: 3028.9 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No