Information card for entry 7101904

Structure parameters

• Formula: C56 H48 Fe2 O2 P4 S2
• Calculated formula: C56 H48 Fe2 O2 P4 S2
• SMILES: [Fe]123([Fe]45([S]1CC[S]24)([P](C=C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])([P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Lewis vs. Brønsted-basicities of diiron dithiolates: spectroscopic detection of the "rotated structure" and remarkable effects of ethane- vs. propanedithiolate
• Authors of publication: Justice, Aaron K.; Zampella, Giuseppe; Gioia, Luca De; Rauchfuss, Thomas B.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2019 - 2021
• a: 10.9417 ± 0.0007 Å
• b: 17.3546 ± 0.001 Å
• c: 26.1713 ± 0.0015 Å
• α: 90°
• β: 97.901 ± 0.002°
• γ: 90°
• Cell volume: 4922.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No