Information card for entry 4077744

Structure parameters

• Formula: C40 H30 Cl2 Fe2 O6 P2
• Calculated formula: C40 H30 Cl2 Fe2 O6 P2
• SMILES: [Fe]12([Fe](CC(=C1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Regioselective Addition of Tris(dialkylamino) Phosphines to [Fe2(CO)6(μ-PPh2){μ-η1:η2-(H)CCCH2}]: Novel P−C Coupling Reactions and Unusual Hydrocarbyl Rearrangements
• Authors of publication: Doherty, Simon; Waugh, Mark; Scanlan, Tom H.; Elsegood, Mark R. J.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 679
• a: 10.5273 ± 0.0013 Å
• b: 11.3159 ± 0.0014 Å
• c: 17.517 ± 0.002 Å
• α: 72.776 ± 0.003°
• β: 83.932 ± 0.003°
• γ: 75.915 ± 0.003°
• Cell volume: 1931.9 ± 0.4 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: 0.1389
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No