Information card for entry 4120257

Structure parameters

• Formula: C78 H50 B2 F30 Fe N2 Ni O3 P2 S2
• Calculated formula: C69 H30 B2 F30 Fe N2 Ni O2 P2 S2
• Title of publication: Hydrogen Activation by Biomimetic [NiFe]-Hydrogenase Model Containing Protected Cyanide Cofactors
• Authors of publication: Brian C. Manor; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11895 - 11900
• a: 13.7927 ± 0.0016 Å
• b: 17.481 ± 0.002 Å
• c: 18.899 ± 0.002 Å
• α: 102.133 ± 0.001°
• β: 107.461 ± 0.001°
• γ: 100.693 ± 0.001°
• Cell volume: 4095.9 ± 0.8 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: 0.049
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No