Information card for entry 4123111

Structure parameters

• Formula: C20 H14 N4 Ni
• Calculated formula: C20 H14 N4 Ni
• SMILES: [Ni]123[n]4ccccc4c4[n]1c(ccc4)c1[n]2c(ccc1)c1[n]3cccc1
• Title of publication: Ligand-controlled Regiodivergent Ni-Catalyzed Reductive Carboxylation of Allyl Esters with CO2.
• Authors of publication: Moragas, Toni; Cornella, Josep; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141212124924001
• a: 19.79 ± 0.011 Å
• b: 25.183 ± 0.014 Å
• c: 6.297 ± 0.004 Å
• α: 90°
• β: 106.786 ± 0.016°
• γ: 90°
• Cell volume: 3005 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No