Information card for entry 7106487

Structure parameters

• Formula: C19 H18 F12 N6 Ni P2
• Calculated formula: C19 H18 F12 N6 Ni P2
• SMILES: [Ni]123[n]4c(N5C=2N(C=C5)CCCN2C=CN(c5[n]1cccc5)C=32)cccc4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Nickel N-Heterocyclic Carbene-Pyridine Complexes that Exhibit High Selectivity for Electrocatalytic Reduction of Carbon Dioxide Over Water
• Authors of publication: V. Sara Thoi; Christopher J. Chang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Pages of publication: 6578
• a: 33.73 ± 0.004 Å
• b: 33.73 ± 0.004 Å
• c: 13.4121 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13215 ± 3 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No