Information card for entry 7043124

Structure parameters

• Formula: C17 H27 F6 Fe Ni O P S2 Se2
• Calculated formula: C17 H27 F6 Fe Ni O P S2 Se2
• SMILES: [Fe]12345([Se]6[Ni]78[S](C(C6)(C)C)CCC[S]7C(C)(C)C[Se]18)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
• 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: 31.5009 ± 0.0007 Å
• b: 31.5009 ± 0.0007 Å
• c: 14.4145 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12387.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No