Information card for entry 7106935

Structure parameters

• Formula: C11 H8 Fe3 O7 S4
• Calculated formula: C11 H8 Fe3 O7 S4
• SMILES: [Fe]12([Fe]345([Fe]6([S]4CC[S]56)(C#[O])(C#[O])C#[O])([S]1CC[S]23)C#[O])(C#[O])(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: 6.4228 ± 0.0014 Å
• b: 8.2906 ± 0.0018 Å
• c: 18.331 ± 0.004 Å
• α: 77.541 ± 0.003°
• β: 83.384 ± 0.003°
• γ: 68.854 ± 0.003°
• Cell volume: 888.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No