Information card for entry 4082719

Structure parameters

• Formula: C35 H30 Fe3 O5 P2 S4
• Calculated formula: C35 H30 Fe3 O5 P2 S4
• SMILES: C(#[O])[Fe]1234(C(=O)[Fe]5672([S]1CC[S]46)[S]1CC[S]7[Fe]51(C#[O])(C#[O])C#[O])[P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe3(CO)7(μ-edt)2] and Phosphine Derivatives [Fe3(CO)7-x (PPh3) x (μ-edt)2] (x = 1, 2) and [Fe3(CO)5(κ(2)-diphosphine)(μ-edt)2] as Proton Reduction Catalysts.
• Authors of publication: Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G.; Basak-Modi, Sucharita; Holt, Katherine B.; Kabir, Shariff E.; Nordlander, Ebbe; Richmond, Michael G.; Hogarth, Graeme
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1356 - 1366
• a: 23.939 ± 0.007 Å
• b: 17.775 ± 0.005 Å
• c: 8.513 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3622.4 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No