Information card for entry 1554756

Structure parameters

• Formula: C26 H23 B F4 N2 O2
• Calculated formula: C26 H23 B F4 N2 O2
• SMILES: c1(ccc(cc1)[n+]1c(c2ccccc2)c(CC)c(c2ccccc2)c(C)c1)N(=O)=O.[B](F)(F)(F)[F-]
• Title of publication: Rhodium(III)-catalyzed vinylic C-H activation: a direct route toward pyridinium salts.
• Authors of publication: Luo, Ching-Zong; Jayakumar, Jayachandran; Gandeepan, Parthasarathy; Wu, Yun-Ching; Cheng, Chien-Hong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 924 - 927
• a: 12.2068 ± 0.0019 Å
• b: 13.731 ± 0.002 Å
• c: 14.626 ± 0.002 Å
• α: 90°
• β: 99.027 ± 0.003°
• γ: 90°
• Cell volume: 2421.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1044
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No