Information card for entry 4128727

Structure parameters

• Formula: C22 H18 N O P
• Calculated formula: C22 H18 N O P
• SMILES: c1(c2ccccc2nc(C)c1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: Site-Selective Functionalization of Pyridinium Derivatives via Visible-Light-Driven Photocatalysis with Quinolinone.
• Authors of publication: Kim, Inwon; Kang, Gyumin; Lee, Kangjae; Park, Bohyun; Kang, Dahye; Jung, Hoimin; He, Yu-Tao; Baik, Mu-Hyun; Hong, Sungwoo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9239 - 9248
• a: 8.8392 ± 0.0006 Å
• b: 17.5163 ± 0.0012 Å
• c: 11.7943 ± 0.0008 Å
• α: 90°
• β: 109.285 ± 0.002°
• γ: 90°
• Cell volume: 1723.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No