Information card for entry 1571973

Structure parameters

• Formula: C52 H39 Fe4 O10 P3
• Calculated formula: C52 H39 Fe4 O10 P3
• SMILES: [Fe]12345([Fe]678([Fe]91([Fe]6([P](CC(C[P]2(c1ccccc1)c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([C]479)(C8=O)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C5=O)(C#[O])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: 10.2347 ± 0.0003 Å
• b: 24.946 ± 0.0006 Å
• c: 19.6152 ± 0.0006 Å
• α: 90°
• β: 104.582 ± 0.003°
• γ: 90°
• Cell volume: 4846.7 ± 0.2 ų
• Cell temperature: 100.02 ± 0.12 K
• Ambient diffraction temperature: 100.02 ± 0.12 K
• Number of distinct elements: 5
• 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: 0.1209
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No