Information card for entry 4070237

Structure parameters

• Formula: C11 H8 Fe2 O7 S2
• Calculated formula: C11 H8 Fe2 O7 S2
• SMILES: [Fe]12([Fe]3([S]1CC1(C[S]23)COC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Preparation and Characterization of Homologous Diiron Dithiolato, Diselenato, and Ditellurato Complexes: [FeFe]-Hydrogenase Models
• Authors of publication: Harb, Mohammad K.; Apfel, Ulf-Peter; Kübel, Joachim; Görls, Helmar; Felton, Greg A. N.; Sakamoto, Taka; Evans, Dennis H.; Glass, Richard S.; Lichtenberger, Dennis L.; El-khateeb, Mohammad; Weigand, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6666
• a: 8.7511 ± 0.0003 Å
• b: 9.3583 ± 0.0004 Å
• c: 10.2267 ± 0.0003 Å
• α: 100.509 ± 0.002°
• β: 91.881 ± 0.002°
• γ: 110.795 ± 0.002°
• Cell volume: 765.48 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No