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Information card for entry 7220562
Preview
| Coordinates | 7220562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | epsilon glycine-d5 |
|---|---|
| Formula | C2 D5 N O2 |
| Calculated formula | C2 D5 N O2 |
| SMILES | O=C([O-])C([N+]([2H])([2H])[2H])([2H])[2H] |
| Title of publication | How focussing on hydrogen bonding interactions in amino acids can miss the bigger picture: a high-pressure neutron powder diffraction study of ε-glycine |
| Authors of publication | Moggach, Stephen A.; Marshall, William G.; Rogers, David M.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5315 |
| a | 5.0092 ± 0.0006 Å |
| b | 5.9924 ± 0.0006 Å |
| c | 5.4976 ± 0.0005 Å |
| α | 90° |
| β | 115.298 ± 0.01° |
| γ | 90° |
| Cell volume | 149.2 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Cell measurement pressure | 0.547 ± 0.016 kPa |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Goodness-of-fit parameter for all reflections | 1.106 |
| Method of determination | powder diffraction |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220562.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220562.cif |
| 143440 | 2015-07-10 | cif/ Updating files of 7220561, 7220562 Original log message: Adding full bibliography for 7220561--7220562.cif. |
7220562.cif |
| 137454 | 2015-05-28 | cif/ Adding structures of 7220561, 7220562 via cif-deposit CGI script. |
7220562.cif |
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Users of the data should acknowledge the original authors of the
structural data.