Information card for entry 7159954

Structure parameters

• Formula: C26 H22 Cl Ir N2 O2
• Calculated formula: C26 H28 Cl Ir N2 O2
• SMILES: [Ir]12345(N(c6cccc7ccccc67)C(=O)c6[n]1cccc6)([c]1([c]5([c]3([c]4([c]21C)C)C)C)C)Cl.O
• Title of publication: Cp*Ir(III) complexes catalyzed solvent-free synthesis of quinolines, pyrroles and pyridines <i>via</i> an ADC strategy.
• Authors of publication: Bakibillah, Md; Reja, Sahin; Sarkar, Kaushik; Mukherjee, Deboshmita; Sarkar, Dilip; Roy, Sumana; Almutairi, Tahani Mazyad; Islam, Mohammad Shahidul; Das, Rajesh Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 4704 - 4719
• a: 9.4305 ± 0.0007 Å
• b: 11.9858 ± 0.0009 Å
• c: 20.8802 ± 0.0017 Å
• α: 90°
• β: 100.87 ± 0.002°
• γ: 90°
• Cell volume: 2317.8 ± 0.3 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No