Information card for entry 1514145

Structure parameters

• Common name: [Co(bpyPY2OH)(MeCN)(OTf)](OTf)
• Formula: C27 H22 Co F6 N6 O7 S2
• Calculated formula: C27 H22 Co F6 N6 O7 S2
• SMILES: [Co]123(OS(=O)(=O)C(F)(F)F)([n]4ccccc4c4[n]1c(ccc4)C(O)(c1[n]2cccc1)c1[n]3cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 8.3555 ± 0.0005 Å
• b: 13.6865 ± 0.0008 Å
• c: 15.1917 ± 0.0008 Å
• α: 116.451 ± 0.002°
• β: 94.117 ± 0.002°
• γ: 90.678 ± 0.003°
• Cell volume: 1549.54 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No