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Information card for entry 1561077
Preview
| Coordinates | 1561077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H14 N2 O2 S |
|---|---|
| Calculated formula | C15 H14 N2 O2 S |
| SMILES | s1c2c(cccc2)[nH+]c1N.[O-]C(=O)c1cccc(c1)C |
| Title of publication | Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals |
| Authors of publication | Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar |
| Journal of publication | Journal of Solid State Chemistry |
| Year of publication | 2018 |
| Journal volume | 263 |
| Pages of publication | 231 - 238 |
| a | 11.559 ± 0.0007 Å |
| b | 10.7188 ± 0.0005 Å |
| c | 12.1113 ± 0.0007 Å |
| α | 90° |
| β | 113.798 ± 0.007° |
| γ | 90° |
| Cell volume | 1372.99 ± 0.15 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | Mo |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561077.cif |
| 263084 | 2021-03-17 | cif/ Adding structures of 1561070, 1561071, 1561072, 1561073, 1561074, 1561075, 1561076, 1561077, 1561078 via cif-deposit CGI script. |
1561077.cif |
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Users of the data should acknowledge the original authors of the
structural data.