Information card for entry 7710489

Structure parameters

• Formula: C40 H32 Fe3 O4 P2 S2
• Calculated formula: C40 H32 Fe3 O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]1CC[S]24)([P]([c]12[cH]4[Fe]56789%101([c]1([P]3(c3ccccc3)c3ccccc3)[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]9[cH]2%10)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates
• Authors of publication: Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G.; Hartl, František; Hogarth, Graeme
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.4691 ± 0.0008 Å
• b: 11.0407 ± 0.0004 Å
• c: 22.8109 ± 0.001 Å
• α: 90°
• β: 106.043 ± 0.004°
• γ: 90°
• Cell volume: 3744.1 ± 0.3 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 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: 0.0941
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No