Information card for entry 4518146

Structure parameters

• Formula: C20 H16 Br2 Co N4
• Calculated formula: C20 H16 Br2 Co N4
• SMILES: Br[Co]12(Br)([n]3c(c4[n]1cccc4)cccc3)[n]1c(c3[n]2cccc3)cccc1
• Title of publication: Cobalt-Catalyzed C(sp2)‒CN Bond Activation: Cross-Electrophile Coupling for Biaryl Formation and Mechanistic Insight
• Authors of publication: Dorval, Céline; Tricoire, Maxime; Begouin, Jeanne-Marie; Gandon, Vincent; Gosmini, Corinne
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 12819 - 12827
• a: 8.567 ± 0.0007 Å
• b: 14.5739 ± 0.001 Å
• c: 15.62 ± 0.0011 Å
• α: 90°
• β: 97.596 ± 0.002°
• γ: 90°
• Cell volume: 1933.1 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No