Information card for entry 4513442

Structure parameters

• Formula: C21 H16 B F4 N
• Calculated formula: C21 H16 B F4 N
• SMILES: [B](F)(F)(F)[F-].c1ccc(c2c(c3ccccc3)ccc3cccc[n+]23)cc1
• Title of publication: Cooperative C(sp3)‒H and C(sp2)‒H Activation of 2-Ethylpyridines by Copper and Rhodium: A Route toward Quinolizinium Salts
• Authors of publication: Luo, Ching-Zong; Gandeepan, Parthasarathy; Wu, Yun-Ching; Tsai, Chia-Hung; Cheng, Chien-Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 4837
• a: 6.1068 ± 0.0003 Å
• b: 15.2343 ± 0.0008 Å
• c: 18.4646 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1717.81 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No