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Information card for entry 2022019
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Coordinates | 2022019.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C H3 O3 |
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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 | 6.0954 ± 0.0002 Å |
b | 3.4948 ± 0.0001 Å |
c | 11.8499 ± 0.0003 Å |
α | 90° |
β | 103.939 ± 0.0009° |
γ | 90° |
Cell volume | 244.996 ± 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 | 0.0176 |
Residual factor for significantly intense reflections | 0.0176 |
Weighted residual factors for significantly intense reflections | 0.0467 |
Weighted residual factors for all reflections included in the refinement | 0.0467 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2389 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
250598 (current) | 2020-04-10 | cif/ Adding structures of 2022019 via cif-deposit CGI script. |
2022019.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.