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Information card for entry 7117980
Preview
| Coordinates | 7117980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Sodium Bora(bis-mandelate) ethanolate |
|---|---|
| Formula | C18 H18 B Na O7 |
| Calculated formula | C18 H18 B Na O7 |
| SMILES | [Na+].[B]12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.OCC.OCC |
| Title of publication | Bis(mandelato)borate: an effective, inexpensive spiroborate anion for chiral resolution |
| Authors of publication | Lawrence W-Y. Wong; Jack W-H. Kan; Thanh-ha Nguyen; Herman H-Y. Sung; Dang Li; Alex S-F. Au-Yeung; Rajpal Sharma; Zhenyang Lin; Ian D. Williams |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 15760 |
| a | 9.2739 ± 0.00019 Å |
| b | 13.4321 ± 0.0003 Å |
| c | 14.8221 ± 0.0003 Å |
| α | 87.1166 ± 0.0018° |
| β | 88.9874 ± 0.0016° |
| γ | 81.7319 ± 0.0019° |
| Cell volume | 1824.75 ± 0.07 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 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 | 0.0281 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117980.cif |
| 290444 | 2024-03-12 | cif/7: Fixing Z values and formulae |
7117980.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117980.cif |
| 169745 | 2015-10-26 | cif/ Adding structures of 7117977, 7117978, 7117979, 7117980 via cif-deposit CGI script. |
7117980.cif |
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Users of the data should acknowledge the original authors of the
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