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Information card for entry 4502291
Preview
| Coordinates | 4502291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C30 H21 N3 O6 |
|---|---|
| Calculated formula | C30 H21 N3 O6 |
| SMILES | C(=O)(c1ccc(C(=O)O)cc1N1C(=O)c2cccc3c2c(ccc3)C1=O)O.n1ccccc1.n1ccccc1 |
| Title of publication | Structural Studies on Solvates of Cyclic Imide Tethered Carboxylic Acids with Pyridine and Quinoline |
| Authors of publication | Singh, Devendra; Bhattacharyya, Pradip K.; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 348 |
| a | 13.2197 ± 0.0013 Å |
| b | 14.1173 ± 0.0013 Å |
| c | 27.683 ± 0.003 Å |
| α | 90° |
| β | 99.663 ± 0.008° |
| γ | 90° |
| Cell volume | 5093.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
4502291.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. |
4502291.cif |
| 179553 | 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 4/50/22. |
4502291.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502291.cif |
| 36337 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502291 via cif-deposit CGI script. |
4502291.cif |
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Users of the data should acknowledge the original authors of the
structural data.