Information card for entry 1514529

Structure parameters

• Common name: [Ni(bpy2py)(CH3CN)]*1.5PF6*0.5BF4*Et2O
• Formula: C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5
• Calculated formula: C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5
• 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: 11.605 ± 0.003 Å
• b: 26.456 ± 0.006 Å
• c: 12.584 ± 0.003 Å
• α: 90°
• β: 114.443 ± 0.003°
• γ: 90°
• Cell volume: 3517.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No