Information card for entry 4120853

Structure parameters

• Formula: C33 H32 F12 N8 Ni P2
• Calculated formula: C33 H32 F12 N8 Ni P2
• SMILES: c1cccc2CN3C=4N(c5c3cccc5)CCCN3C=5N(c6c3cccc6)Cc3cccc[n]3[Ni]45[n]12.CC#N.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Visible-Light Photoredox Catalysis: Selective Reduction of Carbon Dioxide to Carbon Monoxide by a Nickel N-Heterocyclic Carbene-Isoquinoline Complex
• Authors of publication: V. Sara Thoi; Nikolay Kornienko; Charles G. Margarit; Peidong Yang; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14413 - 14424
• a: 15.511 ± 0.005 Å
• b: 15.733 ± 0.005 Å
• c: 15.691 ± 0.005 Å
• α: 90 ± 0.005°
• β: 110.864 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3578 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No