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Information card for entry 2105454
Preview
| Coordinates | 2105454.cif |
|---|---|
| Structure factors | 2105454.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | DL-alaninium semi-oxalate hydrate |
|---|---|
| Chemical name | DL-alaninium semi-oxalate hydrate |
| Formula | C5 H11 N O7 |
| Calculated formula | C5 H11 N O7 |
| SMILES | OC(=O)C(=O)[O-].O=C(O)C([NH3+])C.O |
| Title of publication | A high-pressure single-crystal to single-crystal phase transition in <small>DL</small>-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds |
| Authors of publication | Zakharov, Boris A.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 271 - 280 |
| a | 11.905 ± 0.01 Å |
| b | 5.9492 ± 0.0004 Å |
| c | 11.185 ± 0.003 Å |
| α | 90° |
| β | 117.79 ± 0.04° |
| γ | 90° |
| Cell volume | 700.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.08 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105454.cif 2105454.hkl |
| 180913 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105454.cif 2105454.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105454.cif 2105454.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2105454.cif 2105454.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105454.cif 2105454.hkl |
| 86524 | 2013-07-11 | cif/ Adding structures of 2105447, 2105448, 2105449, 2105450, 2105451, 2105452, 2105453, 2105454, 2105455 via cif-deposit CGI script. |
2105454.cif |
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Users of the data should acknowledge the original authors of the
structural data.