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Information card for entry 4503829
Preview
| Coordinates | 4503829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 complex of 3HP + IPT |
|---|---|
| Chemical name | 1:1 ratio complex of 3-hydroxypyridinium and isophthalate ion |
| Formula | C13 H11 N O5 |
| Calculated formula | C13 H11 N O5 |
| SMILES | O=C([O-])c1cc(ccc1)C(=O)O.Oc1c[nH+]ccc1 |
| Title of publication | Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety |
| Authors of publication | Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 4533 |
| a | 10.218 ± 0.005 Å |
| b | 11.001 ± 0.006 Å |
| c | 10.412 ± 0.005 Å |
| α | 90° |
| β | 99.983 ± 0.009° |
| γ | 90° |
| Cell volume | 1152.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503829.cif |
| 179573 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38. |
4503829.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503829.cif |
| 41799 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503829 via cif-deposit CGI script. |
4503829.cif |
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Users of the data should acknowledge the original authors of the
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