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Information card for entry 2022015
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Coordinates | 2022015.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C3 H7 N O3 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022015.html
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Users of the data should acknowledge the original authors of the
structural data.