Information card for entry 4106280

Structure parameters

• Common name: [(PY5Me2)Co(NCCH3)](OTf)2
• Formula: C37 H34 Co F6 N8 O6 S2
• Calculated formula: C37 H34 Co F6 N8 O6 S2
• SMILES: [Co]1234([n]5c(C(c6[n]2cccc6)(c2[n]4cccc2)C)cccc5C(c2[n]3cccc2)(C)c2[n]1cccc2)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(#N)C.C(#N)C
• Title of publication: Molecular Cobalt Pentapyridine Catalysts for Generating Hydrogen from Water
• Authors of publication: Yujie Sun; Julian P. Bigi; Nicholas A. Piro; Ming Lee Tang; Jeffrey R. Long; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9212 - 9215
• a: 12.5624 ± 0.0012 Å
• b: 15.906 ± 0.0015 Å
• c: 20.257 ± 0.002 Å
• α: 90°
• β: 91.067 ± 0.002°
• γ: 90°
• Cell volume: 4047 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No