Information card for entry 4134865

Structure parameters

• Formula: C18 H18 Cl Ir N2 O3
• Calculated formula: C18 H18 Cl Ir N2 O3
• SMILES: [Ir]12345(Cl)(Oc6ccc(N(=O)=O)c7ccc[n]1c67)[c]1([c]2([c]3([c]4([cH]51)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: 6.159 ± 0.0012 Å
• b: 8.188 ± 0.0016 Å
• c: 18.031 ± 0.004 Å
• α: 98.91 ± 0.03°
• β: 91.7 ± 0.03°
• γ: 105.15 ± 0.03°
• Cell volume: 864.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.65 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No