Information card for entry 4125818

Structure parameters

• Formula: C28 H26 B2 N4 O6
• Calculated formula: C28 H26 B2 N4 O6
• SMILES: B(c1ccc(cc1)OC)(O)O.c12c(nc3nc4c(nc3n1)cccc4)cccc2.B(c1ccc(cc1)OC)(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: 7.4105 ± 0.0009 Å
• b: 20.0298 ± 0.0015 Å
• c: 9.3908 ± 0.0012 Å
• α: 90°
• β: 109.863 ± 0.014°
• γ: 90°
• Cell volume: 1311 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No