Information card for entry 4131236

Structure parameters

• Formula: C12 H12 B Br F N O2
• Calculated formula: C12 H12 B Br F N O2
• SMILES: [Br-].B(O)(O)c1c(C[n+]2ccccc2)cc(F)cc1
• Title of publication: Fluorinated Boronic Acid-Appended Pyridinium Salts and ¹⁹F NMR Spectroscopy for Diol Sensing.
• Authors of publication: Axthelm, Jörg; Askes, Sven H. C.; Elstner, Martin; G, Upendar Reddy; Görls, Helmar; Bellstedt, Peter; Schiller, Alexander
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 33
• Pages of publication: 11413 - 11420
• a: 7.5296 ± 0.0001 Å
• b: 17.754 ± 0.0004 Å
• c: 9.5971 ± 0.0002 Å
• α: 90°
• β: 103.537 ± 0.001°
• γ: 90°
• Cell volume: 1247.3 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No