Information card for entry 4328377

Structure parameters

• Formula: C34 H58 B Cl4 F4 Fe Ni O3 P2 S2
• Calculated formula: C34 H58 B Cl4 F4 Fe Ni O3 P2 S2
• Title of publication: Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site
• Authors of publication: David Schilter; Mark J. Nilges; Mrinmoy Chakrabarti; Paul A. Lindahl; Thomas B. Rauchfuss; Matthias Stein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2338 - 2348
• a: 16.68 ± 0.002 Å
• b: 15.715 ± 0.002 Å
• c: 17.193 ± 0.002 Å
• α: 90°
• β: 92.84 ± 0.002°
• γ: 90°
• Cell volume: 4501.2 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No