Information card for entry 4104536

Structure parameters

• Formula: C13 H25 Fe2 O5.5 P2 S2
• Calculated formula: C13 H25 Fe2 O5.5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23=O)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O].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: 20.59 ± 0.002 Å
• b: 9.4714 ± 0.001 Å
• c: 22.335 ± 0.002 Å
• α: 90°
• β: 104.732 ± 0.005°
• γ: 90°
• Cell volume: 4212.5 ± 0.7 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No