Information card for entry 4125528

Structure parameters

• Formula: C18 H13 B Br2 N2 O2
• Calculated formula: C18 H13 B Br2 N2 O2
• SMILES: c1(c(cccc1Br)Br)B(O)O.c1ccc2ccc3cccnc3c2n1
• Title of publication: Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules.
• Authors of publication: Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2710 - 2727
• a: 10.4157 ± 0.0015 Å
• b: 12.9098 ± 0.0017 Å
• c: 13.575 ± 0.002 Å
• α: 90°
• β: 97.56 ± 0.014°
• γ: 90°
• Cell volume: 1809.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1201
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No