Information card for entry 4083762

Structure parameters

• Formula: C45 H41 Fe O P Sn
• Calculated formula: C45 H41 Fe O P Sn
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])([P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.0331 ± 0.0014 Å
• b: 19.981 ± 0.003 Å
• c: 21.111 ± 0.003 Å
• α: 90°
• β: 92.744 ± 0.003°
• γ: 90°
• Cell volume: 3806 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No