Information card for entry 4077745

Structure parameters

• Formula: C39.5 H29 Cl Fe2 O6 P2
• Calculated formula: C39.5 H29 Cl Fe2 O6 P2
• SMILES: [Fe]123([Fe]4([C]2(=[CH2]1)C=C(O4)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[P]3(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: 16.7155 ± 0.0008 Å
• b: 25.7634 ± 0.0012 Å
• c: 17.0192 ± 0.0008 Å
• α: 90°
• β: 99.635 ± 0.002°
• γ: 90°
• Cell volume: 7225.9 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No