Information card for entry 8107374

Structure parameters

• Formula: C27 H23 Fe2 O5 P S2
• Calculated formula: C27 H23 Fe2 O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CC([S]23)C)([P](Cc1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: The crystal structure of tris(carbonyl)-bis(carbonyl)-[μ-propane-1,2- dithiolato]-(benzyldiphenylphosphine)diiron (Fe—Fe), C27H23Fe2O5PS2
• Authors of publication: Wu, Ming-Gang; Liu, Xu-Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 1
• Pages of publication: 133 - 135
• a: 11.317 ± 0.0005 Å
• b: 16.1774 ± 0.0008 Å
• c: 15.217 ± 0.0007 Å
• α: 90°
• β: 92.933 ± 0.001°
• γ: 90°
• Cell volume: 2782.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No