Information card for entry 7043125

Structure parameters

• Formula: C23 H31 Cl2 F6 Fe Ni O P S2 Se2
• Calculated formula: C23 H31 Cl2 F6 Fe Ni O P S2 Se2
• Title of publication: Electrocatalytic Proton Reduction by a Model for [NiFeSe] Hydrogenases
• Authors of publication: Gezer, Gamze; Durán Jiménez, Dinesh; Siegler, Maxime A.; Bouwman, Elisabeth
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.32665 ± 0.00013 Å
• b: 22.803 ± 0.0002 Å
• c: 13.72057 ± 0.00017 Å
• α: 90°
• β: 105.992 ± 0.0013°
• γ: 90°
• Cell volume: 3105.87 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0324
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No