Test Crystallography Open Database
- TESTCOD Home
- Accessing TESTCOD Data
- Add Your Data
- Documentation
Information card for entry 2000011
Preview
| Coordinates | 2000011.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | dimethyl sulfoxide dihydrate |
|---|---|
| Chemical name | hexadeutero-dimethyl sulfoxide dideuterate |
| Formula | C2 D10 O3 S |
| Calculated formula | C2 D10 O3 S |
| Title of publication | On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide–water system |
| Authors of publication | Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V. |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 733 - 748 |
| a | 6.30238 ± 0.00004 Å |
| b | 9.05654 ± 0.00005 Å |
| c | 11.22025 ± 0.0001 Å |
| α | 90° |
| β | 105.969 ± 0.0005° |
| γ | 90° |
| Cell volume | 615.714 ± 0.008 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Ambient diffracton pressure | 10 kPa |
| 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 |
| RFsqd | 0.0735 |
| Goodness-of-fit parameter for all reflections | 1.7 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | whitebeam |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Please log in to view the version history.
All data in the TESTCOD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.