Information card for entry 7106486

Structure parameters

• Formula: C36 H28 F6 N12 Ni2 O6 S2
• Calculated formula: C36 H28 F6 N12 Ni2 O6 S2
• SMILES: c1cccc2[n]1[Ni]134=C5N2C=CN5CN2C=CN5C2=[Ni]24(=C4N(CN6C=CN(c7cccc[n]37)C=16)C=CN4c1cccc[n]21)[n]1c5cccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• 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: 7.404 ± 0.0017 Å
• b: 31.424 ± 0.007 Å
• c: 16.616 ± 0.004 Å
• α: 90°
• β: 98.615 ± 0.004°
• γ: 90°
• Cell volume: 3822.3 ± 1.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0939
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No