Information card for entry 4083763

Structure parameters

• Formula: C47 H45 Cl4 Fe O4 P Sn
• Calculated formula: C47 H45 Cl4 Fe O4 P Sn
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Iron-57 NMR and Structural Study of [Fe(η5-Cp)(SnPh3)(CO)(PR3)] (PR3= Phosphine, Phosphite). Separation of Steric and Electronic σ and π Effects
• Authors of publication: Mampa, Richard M.; Fernandes, Manuel A.; Carlton, Laurence
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140626113119005
• a: 11.4055 ± 0.0003 Å
• b: 13.4317 ± 0.0003 Å
• c: 17.4008 ± 0.0004 Å
• α: 94.164 ± 0.001°
• β: 106.343 ± 0.001°
• γ: 114.75 ± 0.001°
• Cell volume: 2266.9 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No