Information card for entry 4104534

Structure parameters

• Formula: C26 H21 Fe2 O7 P S2
• Calculated formula: C26 H21 Fe2 O7 P S2
• SMILES: [Fe]12([Fe]3([S]1(=O)CCC[S]23=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(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: 9.028 ± 0.002 Å
• b: 11.105 ± 0.002 Å
• c: 14.688 ± 0.003 Å
• α: 94.528 ± 0.012°
• β: 90.33 ± 0.012°
• γ: 110.374 ± 0.01°
• Cell volume: 1375.3 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No