Information card for entry 1571975

Structure parameters

• Formula: C56 H39 Fe5 O14 P3
• Calculated formula: C56 H39 Fe5 O14 P3
• SMILES: [Fe]123([Fe]45([Fe]671([Fe]14([Fe]26(C#[O])(C#[O])(C#[O])[C]3571)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](CC(C[P](c1ccccc1)c1ccccc1)(C[P](c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Multi-phosphine-chelated iron-carbide clusters <i>via</i> redox-promoted ligand exchange on an inert hexa-iron-carbide carbonyl cluster, [Fe₆(μ₆-C)(μ₂-CO)₄(CO)₁₂]².
• Authors of publication: Cobb, Caitlyn R.; Ngo, Ren K.; Dick, Emily J.; Lynch, Vincent M.; Rose, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11455 - 11471
• a: 9.4782 ± 0.0008 Å
• b: 15.6679 ± 0.0007 Å
• c: 18.694 ± 0.001 Å
• α: 85.773 ± 0.005°
• β: 76.692 ± 0.007°
• γ: 89.678 ± 0.005°
• Cell volume: 2694 ± 0.3 ų
• Cell temperature: 100 ± 0.6 K
• Ambient diffraction temperature: 100 ± 0.6 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No