Information card for entry 4083759

Structure parameters

• Formula: C37 H33 Fe O P Sn
• Calculated formula: C37 H33 Fe O P Sn
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])([P](C)(c1ccccc1)c1ccccc1)[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: 10.1908 ± 0.0015 Å
• b: 12.2765 ± 0.0018 Å
• c: 14.472 ± 0.002 Å
• α: 87.082 ± 0.003°
• β: 71.182 ± 0.002°
• γ: 68.38 ± 0.003°
• Cell volume: 1588.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No