Information card for entry 7710490

Structure parameters

• Formula: C50 H38 Fe3 O4 P2 S2
• Calculated formula: C50 H38 Fe3 O4 P2 S2
• SMILES: [Fe]123([Fe]([S]1c1ccccc1)([S]2c1ccccc1)([P]([c]12[Fe]456789%10([c]%11([P]3(c3ccccc3)c3ccccc3)[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[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: 11.7727 ± 0.0004 Å
• b: 12.3881 ± 0.0003 Å
• c: 18.5833 ± 0.0003 Å
• α: 76.239 ± 0.002°
• β: 79.887 ± 0.002°
• γ: 82.837 ± 0.002°
• Cell volume: 2581.76 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No