Information card for entry 4120820

Structure parameters

• Formula: C68 H49 B F24 Fe2 N O4 P2 S2
• Calculated formula: C68 H49 B F24 Fe2 N O4 P2 S2
• Title of publication: Catalytic Activation of H2 under Mild Conditions by an [FeFe]-Hydrogenase Model via an Active μ-Hydride Species
• Authors of publication: Ning Wang; Mei Wang; Ying Wang; Dehua Zheng; Hongxian Han; Mårten S. G. Ahlquist; Licheng Sun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13688 - 13691
• a: 14.3598 ± 0.0005 Å
• b: 14.7448 ± 0.0005 Å
• c: 19.1321 ± 0.0007 Å
• α: 109.505 ± 0.002°
• β: 99.339 ± 0.002°
• γ: 104.361 ± 0.002°
• Cell volume: 3563.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No