Information card for entry 4122269

Structure parameters

• Formula: C19 H21 Cl Ir N O
• Calculated formula: C19 H21 Cl Ir N O
• SMILES: [Ir]12345(c6cccc7c6n(=[O]1)ccc7)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Regioselective introduction of heteroatoms at the C-8 position of quinoline N-oxides: remote C-h activation using N-oxide as a stepping stone.
• Authors of publication: Hwang, Heejun; Kim, Jinwoo; Jeong, Jisu; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10770 - 10776
• a: 8.2672 ± 0.0012 Å
• b: 14.5253 ± 0.0019 Å
• c: 14.507 ± 0.002 Å
• α: 90°
• β: 92.942 ± 0.005°
• γ: 90°
• Cell volume: 1739.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0962
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No