Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1561073
Preview
| Coordinates | 1561073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 N2 O4 S |
|---|---|
| Calculated formula | C10 H10 N2 O4 S |
| SMILES | s1c([nH+]c2c1cccc2)N.O=C(O)CC(=O)[O-] |
| 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 | 8.4826 ± 0.0008 Å |
| b | 11.7551 ± 0.0009 Å |
| c | 13.0494 ± 0.0014 Å |
| α | 66.221 ± 0.009° |
| β | 79.094 ± 0.009° |
| γ | 71.888 ± 0.008° |
| Cell volume | 1128.7 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1561073.cif |
| 263084 | 2021-03-17 | cif/ Adding structures of 1561070, 1561071, 1561072, 1561073, 1561074, 1561075, 1561076, 1561077, 1561078 via cif-deposit CGI script. |
1561073.cif |
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.