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Information card for entry 2022061
Preview
| Coordinates | 2022061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H6 O S |
|---|---|
| Calculated formula | C9 H6 O S |
| SMILES | S=c1oc2c(cc1)cccc2 |
| 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 | 4.0515 ± 0.0002 Å |
| b | 10.1749 ± 0.0007 Å |
| c | 17.6519 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 727.67 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250640 (current) | 2020-04-10 | cif/ Adding structures of 2022061 via cif-deposit CGI script. |
2022061.cif |
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Users of the data should acknowledge the original authors of the
structural data.