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Information card for entry 2021399
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| Coordinates | 2021399.cif |
|---|---|
| Structure factors | 2021399.hkl |
| Original paper (by DOI) | HTML |
| Common name | Pyrazine‒hemimellitic acid‒water (1/2/2) |
|---|---|
| Chemical name | Pyrazine‒benzene-1,2,3-tricarboxylic acid‒water (1/2/2) |
| Formula | C22 H20 N2 O14 |
| Calculated formula | C22 H20 N2 O14 |
| SMILES | O.OC(=O)c1c(c(ccc1)C(=O)O)C(=O)O.O.OC(=O)c1c(c(ccc1)C(=O)O)C(=O)O.n1ccncc1 |
| 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 | 6.6537 ± 0.0008 Å |
| b | 8.3316 ± 0.0011 Å |
| c | 11.5433 ± 0.0015 Å |
| α | 73.1 ± 0.012° |
| β | 75.565 ± 0.011° |
| γ | 73.001 ± 0.011° |
| Cell volume | 576.01 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 212337 (current) | 2018-12-04 | cif/ hkl/ Adding structures of 2021397, 2021398, 2021399, 2021400 via cif-deposit CGI script. |
2021399.cif 2021399.hkl |
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Users of the data should acknowledge the original authors of the
structural data.