Information card for entry 1573436

Structure parameters

• Formula: C20 H27 Br Co N3 O5
• Calculated formula: C20 H27 Br Co N3 O5
• SMILES: c1cccc2[n]1[Co]13(=C4N2C=CN4CC)([O]=C(C)C=C(C)O1)OC(=CC(C)=[O]3)C.[Br-].O
• Title of publication: Cobalt–NHC promoted selective functionalization of alkynes via auxiliary-ligand modulation
• Authors of publication: Sahoo, Sangita; Pandey, Vipin K.; Barik, Jogendrananda; Rit, Arnab
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 734 - 740
• a: 9.5864 ± 0.0018 Å
• b: 13.892 ± 0.002 Å
• c: 17.545 ± 0.004 Å
• α: 90°
• β: 100.802 ± 0.009°
• γ: 90°
• Cell volume: 2295.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No