Information card for entry 7721122

Structure parameters

• Formula: C49 H38 Cl2 Fe4 O4 P2 Se2
• Calculated formula: C49 H38 Cl2 Fe4 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: 44.7746 ± 0.0016 Å
• b: 9.8242 ± 0.0003 Å
• c: 21.6955 ± 0.0008 Å
• α: 90°
• β: 90.565 ± 0.003°
• γ: 90°
• Cell volume: 9542.8 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No