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Information card for entry 7229885
Preview
| Coordinates | 7229885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H35 B N2 O6 |
|---|---|
| Calculated formula | C29 H35 B N2 O6 |
| SMILES | [NH+]12CCCC[C@H]1[C@H]1C[C@@H](C2)[C@@H]2N(C1)CCCC2.O=C1O[B]2(Oc3c1cccc3)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 | 11.5542 ± 0.0004 Å |
| b | 18.7836 ± 0.0005 Å |
| c | 11.981 ± 0.0004 Å |
| α | 90° |
| β | 95.04 ± 0.003° |
| γ | 90° |
| Cell volume | 2590.18 ± 0.14 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| 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. |
7229885.cif |
| 204739 | 2018-01-05 | cif/ Adding structures of 7229882, 7229883, 7229884, 7229885, 7229886, 7229887 via cif-deposit CGI script. |
7229885.cif |
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Users of the data should acknowledge the original authors of the
structural data.