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Information card for entry 4502052
Preview
| Coordinates | 4502052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1:2 Co-crystal of 3HBA + 4PP |
|---|---|
| Chemical name | 1:2 Co-crystal of 3-hydroxybenzoic acid and 4-phenylpyridine |
| Formula | C29 H24 N2 O3 |
| Calculated formula | C29 H24 N2 O3 |
| SMILES | c1(cc(ccc1)O)C(=O)O.c1(ccccc1)c1ccncc1.c1(ccccc1)c1ccncc1 |
| 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 | 9.3537 ± 0.0003 Å |
| b | 21.1172 ± 0.0006 Å |
| c | 11.9072 ± 0.0004 Å |
| α | 90° |
| β | 92.808 ± 0.003° |
| γ | 90° |
| Cell volume | 2349.13 ± 0.13 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 | 1.196 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.69992 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. |
4502052.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502052.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. |
4502052.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502052.cif |
| 36218 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502052 via cif-deposit CGI script. |
4502052.cif |
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Users of the data should acknowledge the original authors of the
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