Information card for entry 7051628

Structure parameters

• Formula: C33 H30 B N O3
• Calculated formula: C33 H30 B N O3
• SMILES: [B]12([NH]3[C@H](OC[C@@H]3CC(C)C)c3c2cccc3)Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1
• Title of publication: Dynamic covalent self-assembled macrocycles prepared from 2-formyl-aryl-boronic acids and 1,2-amino alcohols
• Authors of publication: Galbraith, Ewan; Kelly, Andrew M.; Fossey, John S.; Kociok-Köhn, Gabriele; Davidson, Matthew G.; Bull, Steven D.; James, Tony D.
• Journal of publication: New J. Chem.
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 181 - 185
• a: 8.177 ± 0.0002 Å
• b: 14.841 ± 0.0005 Å
• c: 10.595 ± 0.0003 Å
• α: 90°
• β: 94.839 ± 0.001°
• γ: 90°
• Cell volume: 1281.17 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No