Information card for entry 7721121

Structure parameters

• Formula: C40 H30 Fe3 O4 P2 Se2
• Calculated formula: C40 H30 Fe3 O4 P2 Se2
• Title of publication: [FeFe]-hydrogenase biomimics incorporating redox-active ligands: Tuning the oxidation chemistry of ferrocene-dichalcogenolate-bridged centres via phosphine substitution
• Authors of publication: Orton, Georgia; Cockcroft, Jeremy Karl; Ringenberg, Mark R.; Hartl, Frantisek; Hogarth, Graeme
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 11.92991 ± 0.00014 Å
• b: 17.9632 ± 0.0002 Å
• c: 17.2334 ± 0.0002 Å
• α: 90°
• β: 97.0411 ± 0.0011°
• γ: 90°
• Cell volume: 3665.25 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No