Information card for entry 7054148

Structure parameters

• Formula: C27 H31 B2 Cl3 N2 O3
• Calculated formula: C27 H31 B2 Cl3 N2 O3
• SMILES: [N]12[B@@]3(O[C@@H]4CCCC[C@H]4[N]4[B@](O[C@@H]5CCCC[C@@H]15)(O3)c1c(C=4)cccc1)c1c(C=2)cccc1.C(Cl)(Cl)Cl.[N]12[B@]3(O[C@H]4CCCC[C@@H]4[N]4[B@@](O[C@H]5CCCC[C@H]15)(O3)c1c(C=4)cccc1)c1c(C=2)cccc1.C(Cl)(Cl)Cl
• 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 Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 181
• a: 10.523 ± 0.0002 Å
• b: 11.62 ± 0.0003 Å
• c: 13.052 ± 0.0004 Å
• α: 99.138 ± 0.001°
• β: 110.461 ± 0.001°
• γ: 106.631 ± 0.001°
• Cell volume: 1371.87 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No