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Information card for entry 2243029
Preview
| Coordinates | 2243029.cif |
|---|---|
| Structure factors | 2243029.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C10 H10 Br2 O6 |
|---|---|
| Calculated formula | C10 H10 Br2 O6 |
| SMILES | Brc1c(C(=O)O)cc(Br)c(c1)C(=O)O.OCCO |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2,5-dibromoterephthalic acid ethylene glycol monosolvate |
| Authors of publication | Khotchasanthong, Kenika; Jittirattanakun, Siripak; Jiajaroen, Suwadee; Theppitak, Chatphorn; Chainok, Kittipong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1228 - 1231 |
| a | 4.2823 ± 0.0006 Å |
| b | 6.2607 ± 0.0009 Å |
| c | 11.5497 ± 0.0017 Å |
| α | 96.701 ± 0.005° |
| β | 93.93 ± 0.005° |
| γ | 90.575 ± 0.005° |
| Cell volume | 306.76 ± 0.08 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0283 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243029.cif 2243029.hkl |
| 217238 | 2019-07-24 | cif/ hkl/ Adding structures of 2243029 via cif-deposit CGI script. |
2243029.cif 2243029.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.