Information card for entry 4119044

Structure parameters

• Formula: C22 H27 B F5 Fe Ni O3 S4
• Calculated formula: C22 H27 B F5 Fe Ni O3 S4
• Title of publication: A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation
• Authors of publication: Katharina Weber; Tobias Krämer; Hannah S. Shafaat; Thomas Weyhermüller; Eckhard Bill; Maurice van Gastel; Frank Neese; Wolfgang Lubitz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20745 - 20755
• a: 30.475 ± 0.004 Å
• b: 18.73 ± 0.002 Å
• c: 9.4164 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5374.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No