Information card for entry 4120258

Structure parameters

• Formula: C77 H53 B2 Cl2 F30 Fe N3 Ni O P2 S2
• Calculated formula: C76 H51 B2 F30 Fe N3 Ni O 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: 14.598 ± 0.002 Å
• b: 15.368 ± 0.002 Å
• c: 19.946 ± 0.003 Å
• α: 95.559 ± 0.002°
• β: 98.804 ± 0.002°
• γ: 113.598 ± 0.002°
• Cell volume: 3990 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 11
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No