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Information card for entry 4501322
Preview
| Coordinates | 4501322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 N3 O5 |
|---|---|
| Calculated formula | C13 H11 N3 O5 |
| SMILES | C(=O)(c1cccnc1C(=O)[O-])O.C(=O)(c1cc[nH+]cc1)N |
| Title of publication | Supramolecular Synthons and Hydrates in Stabilization of Multicomponent Crystals of Nicotinamide and Isonicotinamide with N-Containing Aromatic Dicarboxylic Acids |
| Authors of publication | Das, Babulal; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5522 |
| a | 8.0151 ± 0.0003 Å |
| b | 8.2236 ± 0.0003 Å |
| c | 10.1892 ± 0.0004 Å |
| α | 97.859 ± 0.002° |
| β | 111.1 ± 0.003° |
| γ | 90.847 ± 0.003° |
| Cell volume | 619.2 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| 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. |
4501322.cif |
| 179544 | 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 4/50/13. |
4501322.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501322.cif |
| 34860 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501322 via cif-deposit CGI script. |
4501322.cif |
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Users of the data should acknowledge the original authors of the
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