Information card for entry 4119645

Structure parameters

• Formula: C27 H28 B F2 N3 O3
• Calculated formula: C27 H28 B F2 N3 O3
• SMILES: F[B]1(F)OC(=O)n2c1c(c1cc(OC)ccc21)C(c1ccc([NH+](C)C)cc1)c1ccc(N(C)C)cc1
• 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: 6.3733 ± 0.0003 Å
• b: 19.8556 ± 0.0009 Å
• c: 20.1032 ± 0.0011 Å
• α: 99.402 ± 0.003°
• β: 95.627 ± 0.002°
• γ: 92.278 ± 0.003°
• Cell volume: 2493.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No