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Information card for entry 7218128
Preview
| Coordinates | 7218128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | p-xylylenebis(thioacetic) acid |
|---|---|
| Formula | C12 H14 O4 S2 |
| Calculated formula | C12 H14 O4 S2 |
| SMILES | C(=O)(CSCc1ccc(CSCC(=O)O)cc1)O |
| Title of publication | Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid |
| Authors of publication | Ostasz, A.; Łyszczek, R.; Mazur, L.; Tarasiuk, B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 44 |
| Pages of publication | 10262 |
| a | 9.4633 ± 0.0004 Å |
| b | 12.6496 ± 0.0004 Å |
| c | 10.8834 ± 0.0004 Å |
| α | 90° |
| β | 104.267 ± 0.004° |
| γ | 90° |
| Cell volume | 1262.64 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218128.cif |
| 180512 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218128.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7218128.cif |
| 126362 | 2014-11-06 | cif/ Updating files of 7218128, 7218129, 7218130, 7218131 Original log message: Adding full bibliography for 7218128--7218131.cif. |
7218128.cif |
| 123827 | 2014-09-16 | cif/ Adding structures of 7218128, 7218129, 7218130, 7218131 via cif-deposit CGI script. |
7218128.cif |
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