Information card for entry 4082718

Structure parameters

• Formula: C50 H38 Fe3 O5.5 P2 S4
• Calculated formula: C50 H38 Fe3 O5.5 P2 S4
• 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: 25.52 ± 0.016 Å
• b: 13.484 ± 0.009 Å
• c: 30.207 ± 0.018 Å
• α: 90°
• β: 94.72 ± 0.01°
• γ: 90°
• Cell volume: 10359 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.2394
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No