Information card for entry 4068366

Structure parameters

• Formula: C8 H4 Fe2 O6 Se3
• Calculated formula: C8 H4 Fe2 O6 Se3
• SMILES: [Fe]12([Fe]3([Se]1C[Se]C[Se]23)(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: 8.2074 ± 0.0004 Å
• b: 20.3782 ± 0.0009 Å
• c: 8.9772 ± 0.0003 Å
• α: 90°
• β: 108.905 ± 0.003°
• γ: 90°
• Cell volume: 1420.46 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No