Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022055
Preview
Coordinates | 2022055.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C H3 O3 |
---|---|
Calculated formula | C H3 O3 |
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 | 6.0903 ± 0.0002 Å |
b | 3.4959 ± 0.0001 Å |
c | 11.8348 ± 0.0003 Å |
α | 90° |
β | 103.917 ± 0.001° |
γ | 90° |
Cell volume | 244.579 ± 0.012 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0205 |
Residual factor for significantly intense reflections | 0.0205 |
Weighted residual factors for significantly intense reflections | 0.0515 |
Weighted residual factors for all reflections included in the refinement | 0.0515 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1995 |
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/2022055.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.