Information card for entry 1550190

Structure parameters

• Formula: C20 H27 B0.78 Cl0.22 F3.13 Fe N2 Ni O S2
• Calculated formula: C20 H27 B0.783 Cl0.217 F3.132 Fe N2 Ni O S2
• SMILES: [Ni]123[S]([Fe]4567([S]1c1ccccc1)(C#[O])[cH]1[cH]7[cH]6[cH]5[cH]41)CC[N]12CCC[N]3(CC1)C.[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: 16.2504 ± 0.0006 Å
• b: 11.3127 ± 0.0004 Å
• c: 24.8851 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4574.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.0676
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No