Information card for entry 1554610

Structure parameters

• Formula: C26 H28 F12 N6 Ni P2
• Calculated formula: C26 H28 F12 N6 Ni P2
• SMILES: [Ni]12345[n]6ccccc6C[N]2(Cc2[n]4cccc2)CC[N]5(Cc2[n]1cccc2)Cc1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrochemical reduction of carbon dioxide with a molecular polypyridyl nickel complex
• Authors of publication: Lieske, Lauren E.; Rheingold, Arnold L.; Machan, Charles W.
• Journal of publication: Sustainable Energy & Fuels
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1269
• a: 13.8699 ± 0.0006 Å
• b: 17.1455 ± 0.0007 Å
• c: 14.2982 ± 0.0008 Å
• α: 90°
• β: 100.97 ± 0.002°
• γ: 90°
• Cell volume: 3338.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0902
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No