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Information card for entry 1546928
Preview
| Coordinates | 1546928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | zeta-glycine-d5 |
|---|---|
| Formula | C2 D5 N O2 |
| Calculated formula | C2 D5 N O2 |
| SMILES | [N+](C(C(=O)[O-])([2H])[2H])([2H])([2H])[2H] |
| Title of publication | ζ-Glycine: insight into the mechanism of a polymorphic phase transition |
| Authors of publication | Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G. |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 569 - 574 |
| a | 5.1 ± 0.0004 Å |
| b | 6.285 ± 0.0003 Å |
| c | 5.4295 ± 0.0003 Å |
| α | 85.815 ± 0.005° |
| β | 114.456 ± 0.005° |
| γ | 104.136 ± 0.005° |
| Cell volume | 153.545 ± 0.018 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Cell measurement pressure | 0 kPa |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | I 1 |
| Hall space group symbol | I 1 |
| Goodness-of-fit parameter for all reflections | 1.36489 |
| Method of determination | powder diffraction |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546928.cif |
| 209108 | 2018-07-18 | cif/1/54/69/ Updating space group information in entries 1546928, 1546931. |
1546928.cif |
| 200123 | 2017-09-02 | cif/ Adding structures of 1546928, 1546929, 1546930, 1546931 via cif-deposit CGI script. |
1546928.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.