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Information card for entry 2105147
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| Coordinates | 2105147.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | DL-alanine |
|---|---|
| Chemical name | DL-2-Aminopropionic Acid |
| Formula | C3 H7 N O2 |
| Calculated formula | C3 H7 N O2 |
| SMILES | O=C([O-])C(C)[NH3+] |
| Title of publication | X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions |
| Authors of publication | Tumanov, Nikolay A.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 412 - 423 |
| a | 11.77 ± 0.003 Å |
| b | 5.751 ± 0.004 Å |
| c | 5.7748 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 390.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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