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Information card for entry 7219427
Preview
| Coordinates | 7219427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | beta-Alanine |
|---|---|
| Chemical name | 3-Aminopropanoic acid |
| Formula | C3 H7 N O2 |
| Calculated formula | C3 H7 N O2 |
| SMILES | O=C([O-])CC[NH3+] |
| Title of publication | β-Alanine under pressure: towards understanding the nature of phase transitions |
| Authors of publication | Zakharov, Boris A.; Tumanov, Nikolay A.; Boldyreva, Elena V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2074 |
| a | 9.8829 ± 0.0004 Å |
| b | 13.787 ± 0.007 Å |
| c | 6.0816 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 828.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71442 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219427.cif |
| 180525 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94. |
7219427.cif |
| 133171 | 2015-03-06 | cif/ Updating files of 7219427, 7219428, 7219429, 7219430 Original log message: Adding full bibliography for 7219427--7219430.cif. |
7219427.cif |
| 130216 | 2015-01-30 | cif/ Adding structures of 7219427, 7219428, 7219429, 7219430 via cif-deposit CGI script. |
7219427.cif |
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Users of the data should acknowledge the original authors of the
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