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Information card for entry 2021398
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| Coordinates | 2021398.cif |
|---|---|
| Structure factors | 2021398.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Pyrazine–hemimellitic acid (1/1) |
|---|---|
| Chemical name | Pyrazine–benzene-1,2,3-tricarboxylic acid (1/1) |
| Formula | C13 H10 N2 O6 |
| Calculated formula | C13 H10 N2 O6 |
| SMILES | n1ccncc1.c1(c(c(ccc1)C(=O)O)C(=O)O)C(=O)O |
| Title of publication | Cocrystals of pyrazine and benzene polycarboxylic acids |
| Authors of publication | Dutkiewicz, Grzegorz; Dutkiewicz, Edward; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1420 - 1426 |
| a | 7.7184 ± 0.0009 Å |
| b | 9.9393 ± 0.001 Å |
| c | 10.03 ± 0.001 Å |
| α | 115.029 ± 0.01° |
| β | 112.471 ± 0.01° |
| γ | 92.672 ± 0.009° |
| Cell volume | 624 ± 0.15 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021398.cif 2021398.hkl |
| 212337 | 2018-12-04 | cif/ hkl/ Adding structures of 2021397, 2021398, 2021399, 2021400 via cif-deposit CGI script. |
2021398.cif 2021398.hkl |
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Users of the data should acknowledge the original authors of the
structural data.