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Information card for entry 7208188
Preview
| Coordinates | 7208188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Fumaric acid:Pyrazine cocrystal |
|---|---|
| Formula | C8 H8 N2 O4 |
| Calculated formula | C8 H8 N2 O4 |
| SMILES | c1nccnc1.C(=O)(/C=C/C(=O)O)O |
| Title of publication | Mechanochemical synthesis of pyrazine:dicarboxylic acid cocrystals and a study of dissociation by quantitative phase analysis |
| Authors of publication | Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 5203 |
| a | 5.1006 ± 0.0007 Å |
| b | 6.1168 ± 0.0008 Å |
| c | 6.9894 ± 0.001 Å |
| α | 85.396 ± 0.011° |
| β | 82.199 ± 0.012° |
| γ | 85.176 ± 0.011° |
| Cell volume | 214.76 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208188.cif |
| 180412 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/81. |
7208188.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208188.cif |
| 64215 | 2012-08-11 | cif/ Adding structures of 7208188, 7208189, 7208190, 7208191 via cif-deposit CGI script. |
7208188.cif |
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Users of the data should acknowledge the original authors of the
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