Information card for entry 7106937

Structure parameters

• Formula: C28 H23 Fe3 O6 P S4
• Calculated formula: C28 H23 Fe3 O6 P S4
• SMILES: [Fe]12([Fe]345([Fe]6([S]4CC[S]56)(C#[O])(C#[O])C#[O])([S]1CC[S]23)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Bio-inspired hydrogenase models: mixed-valence triion complexes as proton reduction catalysts
• Authors of publication: Shishir Ghosh; Graeme Hogarth; Katherine B.Holt; Shariff E. Kabir; Ahibur Rahaman; David G. Unwin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11222
• a: 8.799 ± 0.005 Å
• b: 11.268 ± 0.006 Å
• c: 16.543 ± 0.009 Å
• α: 90.571 ± 0.007°
• β: 90.498 ± 0.014°
• γ: 109.469 ± 0.008°
• Cell volume: 1546.2 ± 1.5 ų
• Cell temperature: 150 ± 2 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: 0.1181
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.26
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No