Information card for entry 4305539

Structure parameters

• Formula: C16 H29 Fe2 N O8 P2 S2
• Calculated formula: C16 H29 Fe2 N O8 P2 S2
• SMILES: [Fe]12([Fe]34([S]1CCC[S]23)([P]1([P]4(N1C)(OCC)OCC)(OCC)OCC)C#[O])(C#[O])(C#[O])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: 8.731 ± 0.003 Å
• b: 18.031 ± 0.006 Å
• c: 17.594 ± 0.006 Å
• α: 90°
• β: 104.37°
• γ: 90°
• Cell volume: 2683.1 ± 1.6 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 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No