Information card for entry 4104533

Structure parameters

• Formula: C9 H6 Fe2 O7 S2
• Calculated formula: C9 H6 Fe2 O7 S2
• SMILES: [O]#C[Fe]12([Fe]3([S]1CCC[S]23=O)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities
• Authors of publication: Tianbiao Liu; Bin Li; Michael L. Singleton; Michael B. Hall; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8296 - 8307
• a: 14.4533 ± 0.0009 Å
• b: 14.4533 ± 0.0009 Å
• c: 14.4533 ± 0.0009 Å
• α: 112.201 ± 0.001°
• β: 112.201 ± 0.001°
• γ: 112.201 ± 0.001°
• Cell volume: 2056.1 ± 0.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :R
• Hall space group symbol: P 3* -2n
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No