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Information card for entry 2022015
Preview
| Coordinates | 2022015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H7 N O3 |
|---|---|
| Calculated formula | C3 H7 N O3 |
| SMILES | O=C([O-])C([NH3+])CO |
| 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 | 10.7764 ± 0.001 Å |
| b | 9.1947 ± 0.0009 Å |
| c | 4.7788 ± 0.0005 Å |
| α | 90° |
| β | 106.87 ± 0.02° |
| γ | 90° |
| Cell volume | 453.13 ± 0.09 Å3 |
| Cell temperature | 20 K |
| Ambient diffraction temperature | 20 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0159 |
| Residual factor for significantly intense reflections | 0.0148 |
| Weighted residual factors for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections included in the refinement | 0.0362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9499 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250594 (current) | 2020-04-10 | cif/ Adding structures of 2022015 via cif-deposit CGI script. |
2022015.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.