Information card for entry 4118473

Structure parameters

• Formula: C15 H30 B Cl2 F4 Fe2 N O4 P2 S2
• Calculated formula: C15 H30 B Cl2 F4 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([P](C)(C)C)([S]1CC(C[S]24)(C)C)(C3=O)(C#[O])C#[O])(N=O)[P](C)(C)C.C(Cl)Cl.[B](F)(F)(F)[F-]
• 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: 10.847 ± 0.002 Å
• b: 11.967 ± 0.002 Å
• c: 12.04 ± 0.002 Å
• α: 66.104 ± 0.002°
• β: 84.174 ± 0.002°
• γ: 79.316 ± 0.002°
• Cell volume: 1403.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No