Information card for entry 1514146

Structure parameters

• Common name: sck001
• Formula: C25 H20 Co F6 N4 O6 S2
• Calculated formula: C25 H20 Co F6 N4 O6 S2
• SMILES: c1cccc2c3cccc4CCCc5cccc6c7cccc[n]7[Co]([n]12)([n]34)([n]56)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts
• Authors of publication: Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2014
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 1477
• a: 12.0052 ± 0.0015 Å
• b: 17.117 ± 0.002 Å
• c: 13.5392 ± 0.0017 Å
• α: 90°
• β: 99.567 ± 0.002°
• γ: 90°
• Cell volume: 2743.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No