Information card for entry 7128174

Structure parameters

• Formula: C46 H38 Fe2 O7 P2 S
• Calculated formula: C46 H38 Fe2 O7 P2 S
• 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: 19.9398 ± 0.0005 Å
• b: 10.634 ± 0.0002 Å
• c: 20.6693 ± 0.0005 Å
• α: 90°
• β: 108.761 ± 0.0008°
• γ: 90°
• Cell volume: 4149.86 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No