Information card for entry 1514531

Structure parameters

• Common name: [Zn(bpy2py)OTf)OTf*CH3CN
• Formula: C31 H24 F6 N6 O6 S2 Zn
• Calculated formula: C31 H24 F6 N6 O6 S2 Zn
• SMILES: [Zn]1234(OS(=O)(=O)C(F)(F)F)[n]5c(cccc5c5[n]1cccc5)C(c1[n]2c(ccc1)c1[n]3cccc1)(c1[n]4cccc1)C.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe
• Authors of publication: Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3934
• a: 9.829 ± 0.0003 Å
• b: 12.2969 ± 0.0003 Å
• c: 13.4196 ± 0.0004 Å
• α: 92.874 ± 0.001°
• β: 91.805 ± 0.001°
• γ: 91.232 ± 0.001°
• Cell volume: 1618.7 ± 0.08 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: 0.0303
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No