Information card for entry 1540448

Structure parameters

• Chemical name: Adduct of N-methylimidazole and 2-(4-nitrophenyl)benzo[d][1,3,2]dioxaborole
• Formula: C16 H14 B N3 O4
• Calculated formula: C16 H14 B N3 O4
• SMILES: O1[B](Oc2c1cccc2)([n]1ccn(c1)C)c1ccc(N(=O)=O)cc1
• 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: 9.7329 ± 0.0009 Å
• b: 14.233 ± 0.002 Å
• c: 11.6251 ± 0.0006 Å
• α: 90°
• β: 106.694 ± 0.006°
• γ: 90°
• Cell volume: 1542.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No