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Information card for entry 1574532
Preview
| Coordinates | 1574532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H7 N O3 S |
|---|---|
| Calculated formula | C2 H7 N O3 S |
| Title of publication | Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography. |
| Authors of publication | Hayashi, Mibuki; Nishioka, Takashi; Kasai, Hidetaka; Nishibori, Eiji |
| Journal of publication | IUCrJ |
| Year of publication | 2025 |
| Journal volume | 12 |
| Journal issue | 3 |
| a | 5.2794 ± 0.0003 Å |
| b | 11.6513 ± 0.0007 Å |
| c | 7.9226 ± 0.0005 Å |
| α | 90° |
| β | 94.112 ± 0.006° |
| γ | 90° |
| Cell volume | 486.08 ± 0.05 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.2484 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299422 (current) | 2025-04-26 | cif/ Adding structures of 1574526, 1574527, 1574528, 1574529, 1574530, 1574531, 1574532 via cif-deposit CGI script. |
1574532.cif |
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Users of the data should acknowledge the original authors of the
structural data.