Information card for entry 4080079

Structure parameters

• Formula: C28 H50 Fe2 O2 P6
• Calculated formula: C28 H50 Fe2 O2 P6
• SMILES: [Fe]12([Fe]3([P]41([P]23(CC4)c1ccccc1)c1ccccc1)([P](C)(C)C)([P](C)(C)C)C#[O])([P](C)(C)C)([P](C)(C)C)C#[O]
• Title of publication: Contrasting Protonation Behavior of Diphosphido vs Dithiolato Diiron(I) Carbonyl Complexes
• Authors of publication: Zaffaroni, Riccardo; Rauchfuss, Thomas B.; Fuller, Amy; De Gioia, Luca; Zampella, Giuseppe
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 232
• a: 11.799 ± 0.0005 Å
• b: 18.3902 ± 0.0009 Å
• c: 16.4743 ± 0.0008 Å
• α: 90°
• β: 105.945 ± 0.003°
• γ: 90°
• Cell volume: 3437.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No