Information card for entry 4106281

Structure parameters

• Common name: (PY5Me2)Co(OH2)(OTf)2
• Formula: C31 H27 Co F6 N5 O7 S2
• Calculated formula: C31 H27 Co F6 N5 O7 S2
• SMILES: [Co]1234([OH2])[n]5c(C(c6cccc[n]46)(c4[n]2cccc4)C)cccc5C(C)(c2[n]1cccc2)c1[n]3cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 12.5749 ± 0.0002 Å
• b: 12.5919 ± 0.0002 Å
• c: 12.9974 ± 0.0002 Å
• α: 113.192 ± 0.001°
• β: 91.686 ± 0.001°
• γ: 116.337 ± 0.001°
• Cell volume: 1642.48 ± 0.05 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No