Information card for entry 1554765

Structure parameters

• Formula: C25 H21 B F4 N2 O2
• Calculated formula: C25 H21 B F4 N2 O2
• SMILES: [B](F)(F)(F)[F-].O=N(=O)c1ccc([n+]2c(c(c(c3ccccc3)c(c2)C)C)c2ccccc2)cc1
• 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: 12.3471 ± 0.0004 Å
• b: 13.3272 ± 0.0004 Å
• c: 13.9786 ± 0.0005 Å
• α: 90°
• β: 98.588 ± 0.002°
• γ: 90°
• Cell volume: 2274.42 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No