Information card for entry 7106936

Structure parameters

• Formula: C50 H38 Fe3 O5.5 P2 S4
• Calculated formula: C50 H38 Fe3 O5.5 P2 S4
• 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: 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