Information card for entry 4119644

Structure parameters

• Formula: C12 H16 B F3 N2
• Calculated formula: C12 H16 B F3 N2
• SMILES: F[B](F)(F)c1n(C)c2ccccc2c1C[NH+](C)C
• Title of publication: Electrophilic Aromatic Substitutions of Aryltrifluoroborates with Retention of the BF3- Group: Quantification of the Activating and Directing Effects of the Trifluoroborate Group
• Authors of publication: Guillaume Berionni; Varvara Morozova; Maximilian Heininger; Peter Mayer; Paul Knochel; Herbert Mayr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6317 - 6324
• a: 27.4163 ± 0.0011 Å
• b: 5.8388 ± 0.0002 Å
• c: 15.6465 ± 0.0007 Å
• α: 90°
• β: 90.313 ± 0.003°
• γ: 90°
• Cell volume: 2504.63 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No