Information card for entry 1550188

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(C#[O])[cH]1[cH]7[cH]6[cH]5[cH]41)CC[N]12CCC[N]3(CC1)C)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: 8.7518 ± 0.0002 Å
• b: 21.0078 ± 0.0006 Å
• c: 13.1915 ± 0.0004 Å
• α: 90°
• β: 104.227 ± 0.001°
• γ: 90°
• Cell volume: 2350.95 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No