Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502059
Preview
| Coordinates | 4502059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 complex of 3HP + IPA |
|---|---|
| Chemical name | 1:1 ratio complex of 3-hydroxypyridine and Isophthalic acid |
| Formula | C13 H11 N O5 |
| Calculated formula | C13 H11 N O5 |
| SMILES | c1(c[nH+]ccc1)O.c1c(cccc1C(=O)O)C(=O)[O-] |
| Title of publication | A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques |
| Authors of publication | Lapidus, Saul H.; Stephens, Peter W.; Arora, Kapildev K.; Shattock, Tanise R.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4630 |
| a | 10.28444 ± 0.00031 Å |
| b | 10.97318 ± 0.00033 Å |
| c | 10.41205 ± 0.00032 Å |
| α | 90° |
| β | 100.165 ± 0.003° |
| γ | 90° |
| Cell volume | 1156.59 ± 0.06 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 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 |
| Goodness-of-fit parameter for all reflections | 3.165 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.698083 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4502059.cif |
| 179551 | 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 4/50/20. |
4502059.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502059.cif |
| 36225 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502059 via cif-deposit CGI script. |
4502059.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.