Information card for entry 4514815

Structure parameters

• Formula: C25 H9 B F15 N O
• Calculated formula: C25 H9 B F15 N O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([NH2]c1ccc(OC)cc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Borane-Catalyzed Chemoselectivity-Controllable N-Alkylation and ortho C-Alkylation of Unprotected Arylamines Using Benzylic Alcohols
• Authors of publication: Meng, Shan-Shui; Tang, Xiaowen; Luo, Xiang; Wu, Ruibo; Zhao, Jun-Ling; Chan, Albert S. C.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8397
• a: 15.7548 ± 0.0002 Å
• b: 8.5218 ± 0.0001 Å
• c: 17.5186 ± 0.0002 Å
• α: 90°
• β: 91.195 ± 0.001°
• γ: 90°
• Cell volume: 2351.52 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No