Information card for entry 7106485

Structure parameters

• Formula: C42 H48 F12 N12 Ni2 O4 P2
• Calculated formula: C44 H52 F12 N12 Ni2 O4 P2
• SMILES: c1ccc2N3C=CN4CCN5C6N(C=C5)c5cccc[n]5[Ni]57=6(C68N9CCN%10C%11N(C=C%10)c%10cccc[n]%10[Ni]78=%11(C345)[n]3c(cccc3)N6C=C9)[n]2c1.COCCOC.COCCOC.[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: 10.655 ± 0.0015 Å
• b: 21.779 ± 0.003 Å
• c: 21.88 ± 0.003 Å
• α: 90°
• β: 99.063 ± 0.002°
• γ: 90°
• Cell volume: 5014 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No