Information card for entry 1540452

Structure parameters

• Chemical name: Adduct of N-methylimidazole and 5-methyl-2-phenylbenzo[d][1,3,2]dioxaborole
• Formula: C24 H25 B N2 O2
• Calculated formula: C24 H25 B N2 O2
• SMILES: O1c2ccc(cc2O[B@]1([n]1ccn(c1)C)c1ccccc1)C.c1(ccccc1)C
• 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: 6.0264 ± 0.0004 Å
• b: 14.0749 ± 0.0012 Å
• c: 12.3126 ± 0.001 Å
• α: 90°
• β: 94.934 ± 0.006°
• γ: 90°
• Cell volume: 1040.5 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No