Information card for entry 1540453

Structure parameters

• Chemical name: Adduct of N-methylimidazole and 4-(benzo[d][1,3,2]dioxaborol-2-yl)benzonitrile
• Formula: C17 H14 B N3 O2
• Calculated formula: C17 H14 B N3 O2
• SMILES: O1[B](Oc2c1cccc2)([n]1ccn(c1)C)c1ccc(cc1)C#N
• 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: 19.788 ± 0.0017 Å
• b: 6.095 ± 0.0006 Å
• c: 12.5928 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1518.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No