Information card for entry 4123112

Structure parameters

• Formula: C28 H24 N4 Ni
• Calculated formula: C28 H24 N4 Ni
• SMILES: [Ni]12([n]3c4c(ccc3C)ccc3ccc([n]1c43)C)[n]1c3c(ccc1C)ccc1ccc([n]2c31)C
• 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: 16.002 ± 0.002 Å
• b: 16.073 ± 0.002 Å
• c: 35.407 ± 0.005 Å
• α: 90°
• β: 102.854 ± 0.002°
• γ: 90°
• Cell volume: 8878 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1724
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.3428
• Weighted residual factors for all reflections included in the refinement: 0.3669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No