Information card for entry 4083766

Structure parameters

• Formula: C30 H38 Fe N3 O P Sn
• Calculated formula: C30 H38 Fe N3 O P Sn
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])([P](N(C)C)(N(C)C)N(C)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: 8.6517 ± 0.0017 Å
• b: 10.78 ± 0.002 Å
• c: 15.899 ± 0.003 Å
• α: 85.46 ± 0.03°
• β: 86.61 ± 0.03°
• γ: 82.2 ± 0.03°
• Cell volume: 1462.7 ± 0.5 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: 0.0217
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No