Information card for entry 4064390

Structure parameters

• Formula: C42 H32 Cl4 Fe O5 P2
• Calculated formula: C42 H32 Cl4 Fe O5 P2
• SMILES: [Fe]12([P](c3c(C2=O)cccc3)(c2ccccc2)c2ccccc2)([P](c2c(C(=O)O1)cccc2)(c1ccccc1)c1ccccc1)(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl
• Title of publication: Oxidative Addition of a Diphosphine Anhydride to Iron(0) and Nickel(0): A Simple Approach to Installing Four Ligands
• Authors of publication: Ringenberg, Mark R.; Gray, Danielle L.; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2885
• a: 17.3751 ± 0.0011 Å
• b: 19.2388 ± 0.0013 Å
• c: 23.6101 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7892.3 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No