Information card for entry 4317546

Structure parameters

• Formula: C31 H28 Fe O3 P2 S2
• Calculated formula: C32 H28 Fe2 O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]1CC[P]3(c1ccccc1)c1ccccc1)([S]2CC[P]4(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[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: 8.123 ± 0.002 Å
• b: 16.296 ± 0.004 Å
• c: 24.286 ± 0.006 Å
• α: 90°
• β: 96.15 ± 0.02°
• γ: 90°
• Cell volume: 3196.3 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No