Information card for entry 4125814

Structure parameters

• Formula: C26 H20 B2 Br0.8 Cl1.2 N4 O4
• Calculated formula: C26 H20 B2 Br0.8 Cl1.2 N4 O4
• 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: 6.797 ± 0.0003 Å
• b: 9.802 ± 0.0005 Å
• c: 10.6491 ± 0.0006 Å
• α: 113.714 ± 0.005°
• β: 93.663 ± 0.004°
• γ: 96.856 ± 0.004°
• Cell volume: 640.03 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No