Information card for entry 4305542

Structure parameters

• Formula: C18 H38 Fe2 N O7 P3 S2
• Calculated formula: C18 H38 Fe2 N O7 P3 S2
• SMILES: [Fe]123([Fe]4([S]1CCC[S]24)([P](N([P]3(OCC)OCC)C)(OCC)OCC)([P](C)(C)C)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: 32.4145 ± 0.0005 Å
• b: 9.9057 ± 0.0001 Å
• c: 18.1493 ± 0.0002 Å
• α: 90°
• β: 101.527 ± 0.001°
• γ: 90°
• Cell volume: 5709.99 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No