Information card for entry 4070238

Structure parameters

• Formula: C11 H8 Fe2 O7 Se2
• Calculated formula: C11 H8 Fe2 O7 Se2
• SMILES: [Fe]12([Fe]3([Se]1CC1(C[Se]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: 8.7942 ± 0.0007 Å
• b: 9.4877 ± 0.0011 Å
• c: 10.3124 ± 0.0013 Å
• α: 100.635 ± 0.007°
• β: 92.451 ± 0.007°
• γ: 110.565 ± 0.007°
• Cell volume: 786.33 ± 0.16 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: 0.1626
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No