Information card for entry 7128175

Structure parameters

• Formula: C44 H33 F3 Fe2 O9 P2 S2
• Calculated formula: C44 H33 F3 Fe2 O9 P2 S2
• SMILES: [Fe]1([Fe]([S]1C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: CO substitution by PPh₃ in Fe₂S₂(CO)₆ proceeds via a novel Fe₂S intermediate.
• Authors of publication: Zhang, Fanjun; Woods, Toby J.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 41
• Pages of publication: 5079 - 5081
• a: 10.9358 ± 0.0004 Å
• b: 11.7041 ± 0.0004 Å
• c: 18.2029 ± 0.0006 Å
• α: 92.9457 ± 0.0005°
• β: 101.992 ± 0.0005°
• γ: 107.132 ± 0.0006°
• Cell volume: 2162.02 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No