Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021397
Preview
| Coordinates | 2021397.cif |
|---|---|
| Structure factors | 2021397.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Pyrazine–phthalic acid (1/1) |
|---|---|
| Chemical name | Pyrazine–benzene-1,2-dicarboxylic acid (1/1) |
| Formula | C12 H10 N2 O4 |
| Calculated formula | C12 H10 N2 O4 |
| SMILES | c1nccnc1.c1(c(cccc1)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 | 6.6714 ± 0.0005 Å |
| b | 7.3296 ± 0.0008 Å |
| c | 12.987 ± 0.0009 Å |
| α | 90.425 ± 0.007° |
| β | 96.907 ± 0.006° |
| γ | 114.347 ± 0.009° |
| Cell volume | 573.23 ± 0.1 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2021397.cif 2021397.hkl |
| 212337 | 2018-12-04 | cif/ hkl/ Adding structures of 2021397, 2021398, 2021399, 2021400 via cif-deposit CGI script. |
2021397.cif 2021397.hkl |
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.