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Information card for entry 1513329
Preview
| Coordinates | 1513329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-cystine |
|---|---|
| Chemical name | L-(-)-3,3'-Dithiobis(2-aminopropanoic acid) |
| Formula | C6 H12 N2 O4 S2 |
| Calculated formula | C6 H12 N2 O4 S2 |
| SMILES | [NH3+][C@@H](CSSC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] |
| Title of publication | The effect of pressure on the crystal structure of hexagonalL-cystine |
| Authors of publication | Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Warren, John E. |
| Journal of publication | Journal of Synchrotron Radiation |
| Year of publication | 2005 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 598 - 607 |
| a | 5.403 ± 0.0001 Å |
| b | 5.403 ± 0.0001 Å |
| c | 55.984 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1415.35 ± 0.11 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 178 |
| Hermann-Mauguin space group symbol | P 61 2 2 |
| Hall space group symbol | P 61 2 (0 0 5) |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for all reflections | 0.0894 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0582 |
| Diffraction radiation wavelength | 0.6774 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513329.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513329.cif |
| 99302 | 2014-01-30 | cif/ Adding structures of 1513328, 1513329, 1513330, 1513331, 1513332 via cif-deposit CGI script. |
1513329.cif |
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Users of the data should acknowledge the original authors of the
structural data.