Information card for entry 4125816

Structure parameters

• Formula: C50 H48 B6 N8 O12
• Calculated formula: C50 H48 B6 N8 O12
• SMILES: B(c1ccc(B(O)O)cc1)(O)O.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.c1nc2ncccc2cc1.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.n1cccc2cccnc12
• 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: 10.1517 ± 0.0006 Å
• b: 11.1294 ± 0.0008 Å
• c: 11.391 ± 0.0007 Å
• α: 80.742 ± 0.006°
• β: 86.043 ± 0.005°
• γ: 80.122 ± 0.006°
• Cell volume: 1250.25 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No