Information card for entry 1514528

Structure parameters

• Common name: [Co(bpy2py)OTf)OTf*0.75CH3CN
• Formula: C30.5 H23.25 Co F6 N5.75 O6 S2
• Calculated formula: C30.5 H23.25 Co F6 N5.75 O6 S2
• SMILES: [Co]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: 9.8107 ± 0.0003 Å
• b: 12.2952 ± 0.0003 Å
• c: 13.4212 ± 0.0004 Å
• α: 93.235 ± 0.001°
• β: 91.814 ± 0.001°
• γ: 91.35 ± 0.001°
• Cell volume: 1615.01 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No