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Information card for entry 7229882
Preview
| Coordinates | 7229882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 B N2 O8 |
|---|---|
| Calculated formula | C34 H33 B N2 O8 |
| SMILES | O[C@H](c1ccnc2c1cc(OC)cc2)[C@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C.[B]12(OC(=O)c3c(O1)cccc3)OC(=O)c1c(O2)cccc1 |
| Title of publication | Isolation and enantiostability of the B-chiral bis(salicylato)borate anions [BR(Sal)2] and [BS(Sal)2] |
| Authors of publication | Wong, Lawrence W.-Y.; Au Yeung, Alex S.-F.; Tam, Gemma S.-S.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Sheong, Fu Kit; Lin, Zhenyang; Williams, Ian D. |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1451 |
| a | 7.9518 ± 0.0003 Å |
| b | 9.5337 ± 0.0005 Å |
| c | 10.5702 ± 0.0003 Å |
| α | 89.02 ± 0.003° |
| β | 76.831 ± 0.003° |
| γ | 65.86 ± 0.004° |
| Cell volume | 709.41 ± 0.06 Å3 |
| Cell temperature | 99.9 ± 0.2 K |
| Ambient diffraction temperature | 99.9 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229882.cif |
| 204739 | 2018-01-05 | cif/ Adding structures of 7229882, 7229883, 7229884, 7229885, 7229886, 7229887 via cif-deposit CGI script. |
7229882.cif |
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Users of the data should acknowledge the original authors of the
structural data.