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Information card for entry 2022025
Preview
| Coordinates | 2022025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C H4 N2 O |
|---|---|
| Calculated formula | C H4 N2 O |
| SMILES | C(=O)(N)N |
| 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 | 5.578 ± 0.0006 Å |
| b | 5.578 ± 0.0006 Å |
| c | 4.686 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 145.8 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 113 |
| Hermann-Mauguin space group symbol | P -4 21 m |
| Hall space group symbol | P -4 2ab |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections included in the refinement | 0.0446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.6809 |
| Diffraction radiation wavelength | 0.5996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250604 (current) | 2020-04-10 | cif/ Adding structures of 2022025 via cif-deposit CGI script. |
2022025.cif |
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Users of the data should acknowledge the original authors of the
structural data.