Information card for entry 4077583

Structure parameters

• Formula: C37 H25 Fe2 O6 P
• Calculated formula: C37 H25 Fe2 O6 P
• SMILES: [Fe]123([Fe]4([P]([C]51C(=CC([C]2=5C34c1ccccc1)C)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Reactions of Alkynes with [Fe2(CO)6(μ-PPh2){μ-η1:η2α,β-(H)CαCβCγH2}]: Formation of Diphenylvinylphosphine-Functionalized Vinyl Carbenes via Carbon−Carbon and Carbon−Phosphorus Bond Formation and Hydrogen Migration⊥
• Authors of publication: Doherty, Simon; Hogarth, Graeme; Waugh, Mark; Clegg, William; Elsegood, Mark R. J.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4557
• a: 15.3078 ± 0.0019 Å
• b: 9.56 ± 0.0012 Å
• c: 21.656 ± 0.003 Å
• α: 90°
• β: 91.133 ± 0.003°
• γ: 90°
• Cell volume: 3168.6 ± 0.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.689 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No