Information card for entry 4519287

Structure parameters

• Formula: C28 H24 Co N2 O4
• Calculated formula: C28 H24 Co N2 O4
• SMILES: c1(ccc(cc1)OC)[N]1=Cc2c(cccc2)O[Co]21[N](c1ccc(cc1)OC)=Cc1c(cccc1)O2
• Title of publication: Cobalt-Catalyzed C(sp2)–C(sp3) Suzuki–Miyaura Cross-Coupling Enabled by Well-Defined Precatalysts with L,X-Type Ligands
• Authors of publication: Mills, L. Reginald; Gygi, David; Ludwig, Jacob R.; Simmons, Eric M.; Wisniewski, Steven R.; Kim, Junho; Chirik, Paul J.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 1905 - 1918
• a: 8.9504 ± 0.0002 Å
• b: 11.3578 ± 0.0003 Å
• c: 11.9921 ± 0.0003 Å
• α: 84.297 ± 0.001°
• β: 87.43 ± 0.001°
• γ: 71.693 ± 0.001°
• Cell volume: 1151.53 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No