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Information card for entry 2021627
Preview
| Coordinates | 2021627.cif |
|---|---|
| Structure factors | 2021627.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Thiophen-2-yl)-1,3-benzothiazole |
|---|---|
| Formula | C11 H7 N S2 |
| Calculated formula | C11 H7 N S2 |
| Title of publication | Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube |
| Authors of publication | Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 13.1146 ± 0.0006 Å |
| b | 14.8676 ± 0.0007 Å |
| c | 22.4297 ± 0.001 Å |
| α | 87.244 ± 0.002° |
| β | 80.719 ± 0.002° |
| γ | 68.535 ± 0.002° |
| Cell volume | 4016.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1725 |
| Weighted residual factors for all reflections included in the refinement | 0.1935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215246 (current) | 2019-05-17 | cif/ hkl/ Adding structures of 2021627, 2021628, 2021629, 2021630 via cif-deposit CGI script. |
2021627.cif 2021627.hkl |
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Users of the data should acknowledge the original authors of the
structural data.