Information card for entry 1571974

Structure parameters

• Formula: C45 H33 Fe3.5 N O10.5 P2
• Calculated formula: C45 H33 Fe3.5 N O10.5 P2
• 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: 12.61041 ± 0.00012 Å
• b: 15.93666 ± 0.00013 Å
• c: 21.466 ± 0.0002 Å
• α: 90°
• β: 94.554 ± 0.0008°
• γ: 90°
• Cell volume: 4300.36 ± 0.07 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.02 ± 0.13 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: 0.0413
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No