Information card for entry 7120526

Structure parameters

• Formula: C22 H28 F6 N5 Ni P
• Calculated formula: C22 H28 F6 N5 Ni P
• SMILES: [Ni]12(=C3N(C=CN3CCCC)c3cccc(N4C=1N(CCCC)C=C4)c23)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrocatalytic reduction of CO2 with CCC-NHC pincer nickel complexes
• Authors of publication: Cope, James D.; Liyanage, Nalaka P.; Kelley, Paul J.; Denny, Jason A.; Valente, Edward J.; Webster, Charles Edwin; Delcamp, Jared H.; Hollis, T. Keith
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.0649 ± 0.0008 Å
• b: 11.8003 ± 0.0009 Å
• c: 22.1082 ± 0.0017 Å
• α: 90°
• β: 92.82 ± 0.003°
• γ: 90°
• Cell volume: 2362 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No