Information card for entry 1514143

Structure parameters

• Common name: [Co(bpyPY2Me)(MeCN)(OTf)](OTf)
• Formula: C26 H21 Co F6 N5 O6 S2
• Calculated formula: C26 H21 Co F6 N5 O6 S2
• SMILES: [n]12c3c4cccc[n]4[Co]42([n]2c(C(c1ccc3)(C)c1cccc[n]41)cccc2)([N]#CC)OS(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 8.0983 ± 0.0006 Å
• b: 12.4502 ± 0.0009 Å
• c: 15.5631 ± 0.0012 Å
• α: 105.76 ± 0.001°
• β: 103.114 ± 0.001°
• γ: 101.124 ± 0.001°
• Cell volume: 1415.5 ± 0.18 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: 0.0276
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No