Information card for entry 7127100

Structure parameters

• Formula: C23 H26 Co I N2 O2
• Calculated formula: C23 H26 Co I N2 O2
• SMILES: I[Co]12345([N](=n6ccc(OC)cc6)C(=O)c6c1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: N-Iminopyridinium ylide-directed, cobalt-catalysed coupling of sp² C-H bonds with alkynes.
• Authors of publication: Kwak, Se Hun; Daugulis, Olafs
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11070 - 11073
• a: 8.4964 ± 0.0011 Å
• b: 31.85 ± 0.004 Å
• c: 8.5016 ± 0.001 Å
• α: 90°
• β: 112.618 ± 0.003°
• γ: 90°
• Cell volume: 2123.7 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No