Information card for entry 1540450

Structure parameters

• Chemical name: Adduct of N-methylimidazole and 2-([1,1'-biphenyl]-4-yl)benzo[d][1,3,2]dioxaborole
• Formula: C29 H27 B N2 O2
• Calculated formula: C29 H27 B N2 O2
• SMILES: O1[B](Oc2c1cccc2)([n]1ccn(c1)C)c1ccc(cc1)c1ccccc1.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: 6.049 ± 0.0005 Å
• b: 14.0088 ± 0.0016 Å
• c: 27.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No