Information card for entry 1550189

Structure parameters

• Formula: C20 H27 B F4 Fe N2 Ni O S Se
• Calculated formula: C20 H27 B F4 Fe N2 Ni O S Se
• SMILES: [Se]1([Ni]23[S]([Fe]45671([cH]1[cH]4[cH]7[cH]6[cH]51)C#[O])CC[N]12CC[N]3(C)CCC1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Oxygen Uptake in Complexes Related to [NiFeS] and [NiFeSe] Hydrogenase Active Sites
• Authors of publication: Yang, Xuemei; Elrod, Lindy C.; Reibenspies, Joseph; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.309 ± 0.0005 Å
• b: 11.4239 ± 0.0004 Å
• c: 24.8441 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4628.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 10
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No