Information card for entry 1514147

Structure parameters

• Formula: C27 H23 Co F6 N5 O6 S2
• Calculated formula: C27 H23 Co F6 N5 O6 S2
• SMILES: [Co]123(OS(=O)(=O)C(F)(F)F)([n]4c(Cc5[n]3c(C(c3[n]2cccc3)(c2[n]1cccc2)C)ccc5)cccc4)[N]#CC.S(=O)(=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: 12.8142 ± 0.0005 Å
• b: 16.9334 ± 0.0006 Å
• c: 13.8652 ± 0.0006 Å
• α: 90°
• β: 98.362 ± 0.002°
• γ: 90°
• Cell volume: 2976.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No