Information card for entry 1540451

Structure parameters

• Chemical name: Adduct of N-methylimidazole and 5,6-dichloro-2-phenylbenzo[d][1,3,2]dioxaborole
• Formula: C16 H13 B Cl2 N2 O2
• Calculated formula: C16 H13 B Cl2 N2 O2
• SMILES: Clc1cc2OB(Oc2cc1Cl)([n]1cn(cc1)C)c1ccccc1
• Title of publication: Supramolecular gels based on boronate esters and imidazolyl donors.
• Authors of publication: Luisier, N.; Scopelliti, R.; Severin, K.
• Journal of publication: Soft matter
• Year of publication: 2016
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 588 - 593
• a: 11.0667 ± 0.0004 Å
• b: 14.2602 ± 0.0005 Å
• c: 11.2083 ± 0.0005 Å
• α: 90°
• β: 112.988 ± 0.005°
• γ: 90°
• Cell volume: 1628.35 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No