Information card for entry 1571976

Structure parameters

• Chemical name: [NEt4][Fe5(mu5-C)(CO)13(PPh3)]
• Formula: C40 H36 Fe5 N O13 P
• Calculated formula: C40 H36 Fe5 N O13 P
• SMILES: [Fe]12345([H][Fe]6781([Fe]19%10([Fe]%112([Fe]361([C]479%11)(C#[O])(C#[O])C#[O])(C%10=O)(C#[O])(C#[O])C5=O)(C8=O)(C#[O])C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[N+](CC)(CC)(CC)CC
• 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: 17.1733 ± 0.0003 Å
• b: 12.1213 ± 0.0002 Å
• c: 20.6329 ± 0.0003 Å
• α: 90°
• β: 103.279 ± 0.0016°
• γ: 90°
• Cell volume: 4180.16 ± 0.12 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No