Information card for entry 4104421

Structure parameters

• Formula: C57 H56 B Cl3 F4 Fe Ni O P4 S2
• Calculated formula: C57 H56 B Cl3 F4 Fe Ni O P4 S2
• SMILES: C1CC[S]2[Fe]34(C#[O])([Cl][Ni]52([P](CC[P]5(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]14)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Nickel-Iron Dithiolato Hydrides Relevant to the [NiFe]-Hydrogenase Active Site
• Authors of publication: Bryan E. Barton; C. Matthew Whaley; Thomas B. Rauchfuss; Danielle L. Gray
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6942 - 6943
• a: 12.9468 ± 0.001 Å
• b: 10.525 ± 0.0008 Å
• c: 20.5386 ± 0.0018 Å
• α: 90°
• β: 93.473 ± 0.005°
• γ: 90°
• Cell volume: 2793.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No