Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022047
Preview
| Coordinates | 2022047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H18 N2 O4 S |
|---|---|
| Calculated formula | C8 H18 N2 O4 S |
| SMILES | S(=O)(=O)([O-])CC[NH+]1CCN(CC1)CCO |
| Title of publication | TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data |
| Authors of publication | Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 8.3222 ± 0.0002 Å |
| b | 9.5441 ± 0.0002 Å |
| c | 27.0123 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2145.53 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0149 |
| Residual factor for significantly intense reflections | 0.0149 |
| Weighted residual factors for significantly intense reflections | 0.0367 |
| Weighted residual factors for all reflections included in the refinement | 0.0367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0616 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2022047.cif |
| 250626 | 2020-04-10 | cif/ Adding structures of 2022047 via cif-deposit CGI script. |
2022047.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.