Information card for entry 4118470

Structure parameters

• Formula: C17 H32 Fe2 O4 P2 S2
• Calculated formula: C17 H32 Fe2 O4 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CC(C[S]23)(CC)CC)(C#[O])(C#[O])[P](C)(C)C)(C#[O])(C#[O])[P](C)(C)C
• Title of publication: Structural and Spectroscopic Features of Mixed Valent FeIIFeI Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase
• Authors of publication: Chung-Hung Hsieh; Özlen F. Erdem; Scott D. Harman; Michael L. Singleton; Edward Reijerse; Wolfgang Lubitz; Codrina V. Popescu; Joseph H. Reibenspies; Scott M. Brothers; Michael B. Hall; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13089 - 13102
• a: 11.574 ± 0.009 Å
• b: 12.767 ± 0.01 Å
• c: 16.533 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2443 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No