Information card for entry 4118920

Structure parameters

• Formula: C24.5 H60 Fe2 O2 P4 S2
• Calculated formula: C17 H42 Fe2 O2 P4 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([P](C)(C)C)([P](C)(C)C)C#[O])([P](C)(C)C)([P](C)(C)C)C#[O]
• Title of publication: Terminal vs Bridging Hydrides of Diiron Dithiolates: Protonation of Fe2(dithiolate)(CO)2(PMe3)4
• Authors of publication: Riccardo Zaffaroni; Thomas B. Rauchfuss; Danielle L. Gray; Luca De Gioia; Giuseppe Zampella
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19260 - 19269
• a: 13.4446 ± 0.0016 Å
• b: 32.134 ± 0.004 Å
• c: 16.0011 ± 0.0019 Å
• α: 90°
• β: 91.131 ± 0.002°
• γ: 90°
• Cell volume: 6911.6 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No