Information card for entry 4125515

Structure parameters

• Formula: C26 H20 B2 Br2 N4 O4
• Calculated formula: C26 H20 B2 Br2 N4 O4
• SMILES: B(c1ccc(cc1)Br)(O)O.c12ccccc2nc2nc3ccccc3nc2n1.B(c1ccc(cc1)Br)(O)O
• 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: 6.8541 ± 0.0007 Å
• b: 9.8549 ± 0.0019 Å
• c: 10.772 ± 0.002 Å
• α: 114.154 ± 0.018°
• β: 93.533 ± 0.011°
• γ: 96.875 ± 0.011°
• Cell volume: 654.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No