Information card for entry 4034097

Structure parameters

• Formula: C23 H21 F6 N O4 Ru
• Calculated formula: C23 H21 F6 N O4 Ru
• SMILES: [Ru]12345([n]6cccc7c6cccc7)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C
• Title of publication: Ru-Catalyzed Deoxygenative Regioselective C8-H Arylation of Quinoline <i>N</i>-Oxides.
• Authors of publication: Kim, Jinwoo; Kim, Suhyeon; Kim, Dongwook; Chang, Sukbok
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 13150 - 13158
• a: 8.1949 ± 0.0003 Å
• b: 34.3121 ± 0.0012 Å
• c: 8.5478 ± 0.0003 Å
• α: 90°
• β: 107.134 ± 0.0012°
• γ: 90°
• Cell volume: 2296.84 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No