Information card for entry 1571890

Structure parameters

• Formula: C48 H37 Cl2 N5 O Zn
• Calculated formula: C48 H37 Cl2 N5 O Zn
• SMILES: [Zn]123([O]=CN(C)C)[n]4c5C(=c6ccc(=C(c7ccc(=C(c8ccc(C(=c4cc5)c4ccccc4)n38)c3ccccc3)[n]27)c2ccccc2)n16)c1ccccc1.C(Cl)Cl
• Title of publication: Repurposing a supramolecular iridium catalyst <i>via</i> secondary Zn⋯O[double bond, length as m-dash]C weak interactions between the ligand and substrate leads to <i>ortho</i>-selective C(sp²)-H borylation of benzamides with unusual kinetics.
• Authors of publication: Trouvé, Jonathan; Delahaye, Vanessa; Tomasini, Michele; Rajeshwaran, Purushothaman; Roisnel, Thierry; Poater, Albert; Gramage-Doria, Rafael
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 11794 - 11806
• a: 11.1934 ± 0.0005 Å
• b: 12.5189 ± 0.0006 Å
• c: 14.5833 ± 0.0006 Å
• α: 98.996 ± 0.002°
• β: 94.719 ± 0.002°
• γ: 103.136 ± 0.002°
• Cell volume: 1950.79 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No