Information card for entry 1571972

Structure parameters

• Chemical name: Fe6C(CO)17
• Formula: C18 Fe6 O17
• Calculated formula: C18 Fe6 O17
• SMILES: [C]12345[Fe]678(C#[O])([Fe]9%101(C#[O])(C#[O])(C#[O])[Fe]1%1126(C(=O)[Fe]25%10%11(C#[O])(C#[O])[Fe]379(C#[O])(C#[O])(C#[O])[Fe]4812(C#[O])(C#[O])C#[O])(C#[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: 16.9478 ± 0.0003 Å
• b: 8.9623 ± 0.0001 Å
• c: 17.1515 ± 0.0003 Å
• α: 90°
• β: 115.433 ± 0.002°
• γ: 90°
• Cell volume: 2352.69 ± 0.08 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No