Information card for entry 1514530

Structure parameters

• Common name: [Cu(bpy2py))2OTf*2CH3CN
• Formula: C33 H27 Cu F6 N7 O6 S2
• Calculated formula: C33 H27 Cu F6 N7 O6 S2
• SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.CC12c3cccc[n]3[Cu]34([n]5c1cccc5c1[n]4cccc1)[n]1c2cccc1c1[n]3cccc1.CC#N.CC#N
• 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: 9.9247 ± 0.0006 Å
• b: 13.1783 ± 0.0008 Å
• c: 14.849 ± 0.0009 Å
• α: 66.577 ± 0.002°
• β: 80.638 ± 0.002°
• γ: 81.873 ± 0.002°
• Cell volume: 1752.01 ± 0.19 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: 0.0348
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No