Information card for entry 4106184

Structure parameters

• Formula: C79 H49 B F24 Fe2 N O4 P2 S2
• Calculated formula: C79 H49 B F24 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]45([P](c6ccccc6)(c6ccccc6)c6cccc7cccc([P]4(c4ccccc4)c4ccccc4)c67)([S]1CN(C[S]25)Cc1ccccc1)C3=O)(C#[O])(C#[O])C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)C(F)(F)F
• Title of publication: Mild Redox Complementation Enables H2 Activation by [FeFe]-Hydrogenase Models
• Authors of publication: James M. Camara; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8098 - 8101
• a: 13.7224 ± 0.0006 Å
• b: 17.4566 ± 0.0008 Å
• c: 20.4323 ± 0.0009 Å
• α: 112.125 ± 0.002°
• β: 103.554 ± 0.002°
• γ: 96.384 ± 0.003°
• Cell volume: 4298.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No