Information card for entry 7118850

Structure parameters

• Formula: C25 H9 B F15 N
• Calculated formula: C25 H9 B F15 N
• SMILES: [B](Cc1cccc(C)[nH+]1)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Tautomerization of 2,6-lutidines in the presence of B(C6F5)3 using catecholborane as a precatalyst.
• Authors of publication: Zheng, Junhao; Fan, Xiaoting; Zhou, Benyu; Li, Zhen Hua; Wang, Huadong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 25
• Pages of publication: 4655 - 4658
• a: 7.69 ± 0.005 Å
• b: 18.994 ± 0.011 Å
• c: 15.963 ± 0.01 Å
• α: 90°
• β: 92.675 ± 0.008°
• γ: 90°
• Cell volume: 2329 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No