(Last updated June 2026)
Figure . The molecular diagram of Trifluoroethanol.
| REFCODE | KOHCUI |
|---|---|
| Formula | C2 H3 O1 F3 |
| Common Name | Trifluoroethanol |
| IUPAC Systematic Name | 2,2,2-trifluoroethanol |
| Other Names | |
| CSD Refcodes | KOHCUI, KOHCUI01, KOHCUI02, KOHCUI04 |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | 2019 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | CrystalPredictor, CrystalOptimizer, DMACRYS (2.0.3) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Trifluoroethanol\\CrystOptZ2 |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/aug-cc-pVDz) + FIT |
| Intramolecular Description | PBE0/aug-cc-pVDZ |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2019 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | CrystalPredictor, CrystalOptimizer, DMACRYS (2.0.3) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Trifluoroethanol\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/aug-cc-pVDz) + FIT |
| Intramolecular Description | PBE0/aug-cc-pVDZ |
Figure . Crystal energy landscape of Trifluoroethanol from previous work. Energy model B1.
Table . Crystallographic information for CSD entries for Trifluoroethanol. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| KOHCUI | Pca21 | 2.0 | 8.60400 | 10.0578 | 9.1461 | 90.0 | 90.0 | 90.0 | 1.6790 | Form 1 |
| KOHCUI01 | P-1 | 2.0 | 4.91590 | 8.8894 | 9.226 | 111.71000 | 103.03 | 90.97 | 1.8321 | Form 2 |
| KOHCUI02 | P21/c | 2.0 | 4.6413 | 16.1899 | 8.557 | 90.0 | 91.691 | 90.0 | 2.0677 | Form 4 |
| KOHCUI03 | P21/c | 2.0 | 4.654 | 16.259 | 8.577 | 90.0 | 91.615 | 90.0 | 2.0484 | Form 4 |
| KOHCUI04 | P21/c | 4.0 | 4.863 | 33.054 | 8.8694 | 90.0 | 91.519 | 90.0 | 1.8649 | Form 3 |
Table . Experimental information for CSD entries for Trifluoroethanol.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| KOHCUI | Pca21 | 3.309 | 229 K | 2019 | 10.1039/C9CE00485H |
| KOHCUI01 | P-1 | 4.78 | 295 K | 2019 | 10.1039/C9CE00485H |
| KOHCUI02 | P21/c | 6.93 | 295 K | 2023 | 10.1039/D3CE00737E |
| KOHCUI03 | P21/c | 7.810 | 295 K | 2023 | 10.1039/D3CE00737E |
| KOHCUI04 | P21/c | 5.56 | 295 K | 2023 | 10.1039/D3CE00737E |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.