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Information card for entry 2021197
Preview
| Coordinates | 2021197.cif |
|---|---|
| Structure factors | 2021197.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-5-chloro-2,6-dimethylpyrimidine–3-bromothiophene-2-carboxylic acid (1/1) |
|---|---|
| Formula | C11 H11 Br Cl N3 O2 S |
| Calculated formula | C11 H11 Br Cl N3 O2 S |
| Title of publication | Design of two series of 1:1 cocrystals involving 4-amino-5-chloro-2,6-dimethylpyrimidine and carboxylic acids |
| Authors of publication | Rajam, Ammaiyappan; Muthiah, Packianathan Thomas; Butcher, Raymond John; Jasinski, Jerry P.; Wikaira, Jan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| a | 7.5237 ± 0.0004 Å |
| b | 7.5739 ± 0.0004 Å |
| c | 12.5089 ± 0.0007 Å |
| α | 79.629 ± 0.002° |
| β | 79.596 ± 0.002° |
| γ | 75.895 ± 0.002° |
| Cell volume | 673 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2021197.cif 2021197.hkl |
| 209667 | 2018-08-14 | cif/ hkl/ Adding structures of 2021197, 2021198, 2021199, 2021200, 2021201, 2021202, 2021203, 2021204, 2021205, 2021206 via cif-deposit CGI script. |
2021197.cif 2021197.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.