Information card for entry 4104537

Structure parameters

• Formula: C22 H26 Cl2 Fe Na0 O6 P2
• Calculated formula: C22 H26 Cl2 Fe O6 P2
• SMILES: C(#[O])[Fe](C#[O])(OC(=O)c1cccc(Cl)c1)(OC(=O)c1cccc(c1)Cl)([P](C)(C)C)[P](C)(C)C
• 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: 8.392 ± 0.004 Å
• b: 12.651 ± 0.006 Å
• c: 12.692 ± 0.006 Å
• α: 88.196 ± 0.008°
• β: 78.502 ± 0.008°
• γ: 77.183 ± 0.008°
• Cell volume: 1287.4 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No