Information card for entry 1552237

Structure parameters

• Formula: C26 H36 B N O5
• Calculated formula: C26 H36 B N O5
• SMILES: [B]12(OC(COc3ccccc3)C[N]1(CC(COc1ccccc1)O2)C1CCCCC1)OCC
• Title of publication: Amino-diol borate complexation for controlling transport phenomena of penetrant molecules into polymeric matrices
• Authors of publication: Unthank, Matthew G.; Cameron, Colin; Wright, Anthony; Hughes, David; Alam, M. Ashraf; Probert, Michael R.
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 4920
• a: 13.8609 ± 0.0004 Å
• b: 20.1753 ± 0.0006 Å
• c: 8.7717 ± 0.0003 Å
• α: 90°
• β: 94.944 ± 0.001°
• γ: 90°
• Cell volume: 2443.86 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.053
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No