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Information card for entry 2108681
Preview
| Coordinates | 2108681.cif |
|---|---|
| Structure factors | 2108681.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | L-ascorbic acid picolinic acid cocrystal |
|---|---|
| Formula | C12 H13 N O8 |
| Calculated formula | C12 H13 N O8 |
| SMILES | O[C@H]([C@H]1OC(=O)C(=C1O)O)CO.[O-]C(=O)c1[nH+]cccc1 |
| Title of publication | A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization |
| Authors of publication | Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 29.0583 ± 0.0002 Å |
| b | 9.15479 ± 0.00008 Å |
| c | 4.70223 ± 0.00004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1250.9 ± 0.018 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258720 (current) | 2020-11-04 | cif/ hkl/ Adding structures of 2108680, 2108681 via cif-deposit CGI script. |
2108681.cif 2108681.hkl |
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Users of the data should acknowledge the original authors of the
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