Information card for entry 4106282

Structure parameters

• Common name: [(PY5Me2)Zn(H2O)](OTf)2
• Formula: C31 H27 F6 N5 O7 S2 Zn
• Calculated formula: C31 H27 F6 N5 O7 S2 Zn
• SMILES: [Zn]1234([OH2])[n]5c(cccc5)C(C)(c5[n]1c(ccc5)C(C)(c1[n]2cccc1)c1[n]3cccc1)c1[n]4cccc1.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: 12.5328 ± 0.0005 Å
• b: 12.686 ± 0.0005 Å
• c: 14.0939 ± 0.0006 Å
• α: 90.454 ± 0.002°
• β: 116.072 ± 0.002°
• γ: 119.587 ± 0.002°
• Cell volume: 1676.2 ± 0.14 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: 0.0401
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No