Information card for entry 4129842

Structure parameters

• Formula: C21 H15 B3 Br3 F3 O3
• Calculated formula: C21 H15 B3 Br3 F3 O3
• SMILES: B1(OB(OB(O1)c1ccc(F)cc1CBr)c1ccc(F)cc1CBr)c1ccc(F)cc1CBr
• Title of publication: Fluorinated Boronic Acid-Appended Bipyridinium Salts for Diol Recognition and Discrimination via (19)F NMR Barcodes.
• Authors of publication: Axthelm, Jörg; Görls, Helmar; Schubert, Ulrich S.; Schiller, Alexander
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15402 - 15405
• a: 14.6558 ± 0.0002 Å
• b: 13.8575 ± 0.0003 Å
• c: 22.2655 ± 0.0004 Å
• α: 90°
• β: 95.266 ± 0.001°
• γ: 90°
• Cell volume: 4502.88 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0644
• 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