Information card for entry 4317547

Structure parameters

• Formula: C33 H29 F3 Fe2 O7 P2 S3
• Calculated formula: C33 H29 F3 Fe2 O7 P2 S3
• SMILES: [Fe]1234([H][Fe]45([P](CC[S]35)(c3ccccc3)c3ccccc3)([S]2CC[P]1(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Oxidative Addition of Phosphine-Tethered Thiols to Iron Carbonyl: Binuclear Phosphinothiolate Complexes, (μ-SCH2CH2PPh2)2Fe2(CO)4, and Hydride Derivatives
• Authors of publication: Xuan Zhao; Yui-May Hsiao; Chia-Huei Lai; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 699 - 708
• a: 15.322 ± 0.003 Å
• b: 12.859 ± 0.004 Å
• c: 18.621 ± 0.004 Å
• α: 90°
• β: 99.973 ± 0.016°
• γ: 90°
• Cell volume: 3613.4 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1321
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.692
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No