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Information card for entry 2311839
Preview
| Coordinates | 2311839.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Fluoro-3-methoxyphenyl)-2-methylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole |
|---|---|
| Formula | C12 H10 F N3 O S |
| Calculated formula | C12 H10 F N3 O S |
| SMILES | s1c(nn2cc(nc12)c1cc(c(F)cc1)OC)C |
| Title of publication | Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles. |
| Authors of publication | Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 920 - 926 |
| a | 8.6766 ± 0.0003 Å |
| b | 11.7888 ± 0.0004 Å |
| c | 12.5227 ± 0.0004 Å |
| α | 103.039 ± 0.002° |
| β | 95.189 ± 0.002° |
| γ | 110.365 ± 0.002° |
| Cell volume | 1149.69 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311839.cif |
| 246130 | 2019-12-26 | cif/ Adding structures of 2311836, 2311837, 2311838, 2311839 via cif-deposit CGI script. |
2311839.cif |
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Users of the data should acknowledge the original authors of the
structural data.