Information card for entry 4120851

Structure parameters

• Formula: C31 H28 F12 N8 Ni P2
• Calculated formula: C31 H28 F12 N8 Ni P2
• SMILES: N#CC.N#CC.[Ni]123[n]4c(N5C=2N(CCCN2C=3N(c3[n]1ccc1c3cccc1)C=C2)C=C5)c1c(cccc1)cc4.[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: 18.841 ± 0.0008 Å
• b: 8.3036 ± 0.0004 Å
• c: 22.2817 ± 0.0009 Å
• α: 90°
• β: 104.364 ± 0.001°
• γ: 90°
• Cell volume: 3377 ± 0.3 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: 0.0256
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No