Information card for entry 4068364

Structure parameters

• Formula: C10 H8 Fe2 O6 Se2
• Calculated formula: C10 H8 Fe2 O6 Se2
• SMILES: [Fe]12([Fe]3([Se]1CCC([Se]23)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of Diiron Diselenolato Complexes Including Iron Hydrogenase Models
• Authors of publication: Harb, Mohammad K.; Niksch, Tobias; Windhager, Jochen; Görls, Helmar; Holze, Rudolf; Lockett, L. Tori; Okumura, Noriko; 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: 4
• Pages of publication: 1039
• a: 9.3751 ± 0.0008 Å
• b: 11.3861 ± 0.0008 Å
• c: 15.6552 ± 0.0012 Å
• α: 78.426 ± 0.005°
• β: 74.23 ± 0.004°
• γ: 73.066 ± 0.004°
• Cell volume: 1525 ± 0.2 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: 0.1215
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No