Information card for entry 4129843

Structure parameters

• Formula: C28 H34 B2 Br2 F2 N2 O6
• Calculated formula: C28 H34 B2 Br2 F2 N2 O6
• SMILES: B(OC)(c1c(C[n+]2ccc(cc2)c2cc[n+](cc2)Cc2cc(F)ccc2B(O)OC)cc(F)cc1)O.[Br-].CO.[Br-].CO
• 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: 8.1548 ± 0.0003 Å
• b: 9.0537 ± 0.0002 Å
• c: 10.7095 ± 0.0003 Å
• α: 89.663 ± 0.002°
• β: 89.756 ± 0.001°
• γ: 72.525 ± 0.002°
• Cell volume: 754.19 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No