Information card for entry 1566029

Structure parameters

• Formula: C29 H36 Fe2 N2 O7 P2
• Calculated formula: C29 H36 Fe2 N2 O7 P2
• SMILES: [Fe]1([P](Cc2[n]1c1nc(ccc1cc2)C[P]([Fe](C#[O])(C#[O])(C#[O])C#[O])(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Combining Metal‐Metal Cooperativity, Metal‐Ligand Cooperativity and Chemical Non‐Innocence in Diiron Carbonyl Complexes
• Authors of publication: van Beek, Cody; van Leest, Nicolaas P.; Lutz, Martin; de Vos, Sander D.; Klein Gebbink, Robertus J.M.; de Bruin, Bas; Broere, Daniel L. J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.17932 ± 0.00018 Å
• b: 13.979 ± 0.0003 Å
• c: 14.4063 ± 0.0003 Å
• α: 113.213 ± 0.001°
• β: 106.029 ± 0.001°
• γ: 94.152 ± 0.001°
• Cell volume: 1598.14 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No