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Information card for entry 2022018
Preview
Coordinates | 2022018.cif |
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Original paper (by DOI) | HTML |
Formula | C3 H7 N O2 |
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Calculated formula | C3 H7 N O2 |
SMILES | O=C([O-])[C@@H]([NH3+])C |
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 | 5.789 ± 0.0008 Å |
b | 5.9387 ± 0.0007 Å |
c | 12.2516 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 421.2 ± 0.09 Å3 |
Cell temperature | 23 ± 1 K |
Ambient diffraction temperature | 23 ± 1 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 | 0.0102 |
Residual factor for significantly intense reflections | 0.0101 |
Weighted residual factors for significantly intense reflections | 0.0238 |
Weighted residual factors for all reflections included in the refinement | 0.0239 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2342 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
250597 (current) | 2020-04-10 | cif/ Adding structures of 2022018 via cif-deposit CGI script. |
2022018.cif |
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Users of the data should acknowledge the original authors of the
structural data.