(Last updated May 2026)
Figure . The molecular diagrams of Caffeine and Paracetamol.
| REFCODE | UCLDKB |
|---|---|
| Formula | C8 H10 N4 O2 - C8 H9 N1 O2 |
| Common Name | Caffeine paracetamol cocrystal |
| IUPAC Systematic Name | 1,3,7-trimethyl-2,6-dioxypurine - N-(4-hydroxyphenyl)acetamide |
| Other Names | |
| CSD Refcodes | |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2019 |
| Publication | Kreso Bucar is leading |
| Energy model | 1 |
| Study_ID | 60 |
| Programs | Flexible CrystalPredictor (2), DFTB3-D3, DMACRYS (2.3.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Caffeine_Paracetamol\\Caffeine_Paracetamol |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Caffeine Paracetamol cocrystal from previous work.
Table . Crystallographic information for CSD entries for Caffeine Paracetamol cocrystal. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
Table . Experimental information for CSD entries for Caffeine Paracetamol cocrystal.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.