Information card for entry 4134867

Structure parameters

• Formula: C24 H29 Cl I2 Ir N O
• Calculated formula: C24 H29 Cl I2 Ir N O
• SMILES: [Ir]12345([n]6c(ccc7c6c(c(cc7I)I)O1)CC(C)(C)C)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Quantitative Analysis on Two-Point Ligand Modulation of Iridium Catalysts for Chemodivergent C-H Amidation.
• Authors of publication: Hwang, Yeongyu; Jung, Hoimin; Lee, Euijae; Kim, Dongwook; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.571 ± 0.0015 Å
• b: 14.723 ± 0.003 Å
• c: 23.143 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.7 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.65 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No