Information card for entry 4103346

Structure parameters

• Formula: C50 H48 B Cl2 F4 Fe Ni O2 P3 S2
• Calculated formula: C50 H48 B Cl2 F4 Fe Ni O2 P3 S2
• Title of publication: Hydride-Containing Models for the Active Site of the Nickel-Iron Hydrogenases
• Authors of publication: Bryan E. Barton; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14877 - 14885
• a: 12.4707 ± 0.0004 Å
• b: 12.6792 ± 0.0004 Å
• c: 16.9635 ± 0.0005 Å
• α: 109.536 ± 0.0018°
• β: 100.808 ± 0.002°
• γ: 91.254 ± 0.002°
• Cell volume: 2472.61 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No