Information card for entry 4082417

Structure parameters

• Formula: C31 H28 Fe O2 P2 S2
• Calculated formula: C31 H28 Fe O2 P2 S2
• SMILES: C1CCS[Fe]2(C#[O])(C#[O])([P](C=C[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)S1
• Title of publication: Ferrous Carbonyl Dithiolates as Precursors to FeFe, FeCo, and FeMn Carbonyl Dithiolates.
• Authors of publication: Carroll, Maria E.; Chen, Jinzhu; Gray, Danielle E.; Lansing, James C.; Rauchfuss, Thomas B.; Schilter, David; Volkers, Phillip I.; Wilson, Scott R.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 858 - 867
• a: 8.7549 ± 0.0002 Å
• b: 14.9255 ± 0.0004 Å
• c: 11.033 ± 0.0002 Å
• α: 90°
• β: 92.057 ± 0.001°
• γ: 90°
• Cell volume: 1440.77 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No