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Information card for entry 1552237
Preview
| Coordinates | 1552237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552237.cif |
| 225349 | 2019-11-08 | cif/ Updating files of 1552237 Original log message: Adding full bibliography for 1552237.cif. |
1552237.cif |
| 217551 | 2019-08-16 | cif/ Adding structures of 1552237 via cif-deposit CGI script. |
1552237.cif |
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Users of the data should acknowledge the original authors of the
structural data.