Information card for entry 7242642

Structure parameters

• Formula: C30 H24 N6 Ni O2
• Calculated formula: C30 H24 N6 Ni O2
• SMILES: c12[Ni]3(c4[n+](c5c(cccc5)O3)nn(c4c3ccccc3)C)Oc3c(cccc3)[n+]2nn(c1c1ccccc1)C
• Title of publication: Oxo-functionalised mesoionic NHC nickel complexes for selective electrocatalytic reduction of CO2 to formate
• Authors of publication: Bertini, Simone; Rahaman, Motiar; Dutta, Abhijit; Schollhammer, Philippe; Rudnev, Alexander V.; Gloaguen, Fredric; Broekmann, Peter; Albrecht, Martin
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 9
• Pages of publication: 3365 - 3373
• a: 7.7855 ± 0.0001 Å
• b: 14.7244 ± 0.0002 Å
• c: 22.189 ± 0.0003 Å
• α: 90°
• β: 98.032 ± 0.001°
• γ: 90°
• Cell volume: 2518.72 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No