Information card for entry 4305544

Structure parameters

• Formula: C21 H44 Fe2 N O10 P3 S2
• Calculated formula: C21 H44 Fe2 N O10 P3 S2
• SMILES: [Fe]123([Fe]4([S]1CCC[S]24)([P](N([P]3(OCC)OCC)C)(OCC)OCC)(C#[O])C#[O])([P](OCC)(OCC)OCC)C#[O]
• Title of publication: CO-Migration in the Ligand Substitution Process of the Chelating Diphosphite Diiron Complex (μ-pdt)[Fe(CO)3][Fe(CO){(EtO)2PN(Me)P(OEt)2}]
• Authors of publication: Ning Wang; Mei Wang; Tianbiao Liu; Ping Li; Tingting Zhang; Marcetta Y. Darensbourg; Licheng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6948 - 6955
• a: 16.509 ± 0.005 Å
• b: 9.14 ± 0.005 Å
• c: 22.877 ± 0.005 Å
• α: 90 ± 0.005°
• β: 89.934 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3452 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 21/c 1 1
• Hall space group symbol: -P 2xac
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No