(Last updated May 2026)
Figure . The molecular diagram of Gallic Acid.
| REFCODE | IJUMEG |
|---|---|
| Formula | C7 H6 O5 |
| Common Name | Gallic Acid |
| IUPAC Systematic Name | 3,4,5-trihydroxybenzoic acid |
| Other Names | |
| CSD Refcodes | IJUMEG06, IJUMEG, IJUMEG04 |
| Search Identifier | A |
| Scientist | Doris Braun |
| Date | 2011 |
| Publication | No publication planned. |
| Energy model | 2 |
| Study_ID | 30 |
| Programs | Study_ID=0, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\GallicAcid\\MOLPAKsearch_PCM |
| Potential Description | PCMdielectric=3(PBE0/aug-cc-pVTz) + GDMA2 + FIT |
| Intramolecular Description | PCMdielectric=3(PBE0/6-31G(d,p)) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.4) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\GallicAcid\\MOLPAKsearch |
| Potential Description | DMA(PBE0/aug-cc-pVTz) + GDMA2 + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Gallic Acid from previous work. Energy model A2.
Table . Crystallographic information for CSD entries for Gallic Acid. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| IJUMEG | C2/c | 1.0 | 25.69 | 4.89460 | 11.097 | 90.0 | 105.746 | 90.0 | 1.6827 | Form II |
| IJUMEG01 | C2/c | 1.0 | 25.629 | 4.9211 | 11.2217 | 90.0 | 106.251 | 90.0 | 1.6632 | Form II |
| IJUMEG02 | C2/c | 1.0 | 25.6504 | 4.9221 | 11.2304 | 90.0 | 106.284 | 90.0 | 1.6604 | Form II |
| IJUMEG03 | C2/c | 1.0 | 25.675 | 4.9047 | 11.115 | 90.0 | 105.77 | 90.0 | 1.6777 | Form II |
| IJUMEG04 | P21/c | 1.0 | 5.23030 | 5.26495 | 24.7927 | 90.0 | 102.1116 | 90.0 | 1.6927 | Form III |
| IJUMEG05 | C2/c | 1.0 | 25.6850 | 4.92730 | 11.2508 | 90.0 | 106.234 | 90.0 | 1.6530 | Form II |
| IJUMEG06 | P-1 | 2.0 | 7.31853 | 8.2536 | 11.7148 | 100.4719 | 90.2335 | 90.984400 | 1.6241 | Form I |
| IJUMEG07 | P-1 | 2.0 | 7.37 | 8.24 | 11.73 | 79.49 | 89.55 | 89.28 | 1.6134 | Form I |
Table . Experimental information for CSD entries for Gallic Acid.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| IJUMEG | C2/c | 3.4 | at 90 K | 2011 | 10.1107/S1600536811000262 |
| IJUMEG01 | C2/c | 3.18 | at 293 K | 2011 | 10.1107/S1600536811007471 |
| IJUMEG02 | C2/c | 3.73 | at 298K | 2011 | 10.1021/cg2001865 |
| IJUMEG03 | C2/c | 4.0 | at 100 K | 2012 | 10.1002/hlca.201200017 |
| IJUMEG04 | P21/c | 2.586 | 298 K | 2013 | 10.1021/cg301506x |
| IJUMEG05 | C2/c | 3.56 | 293 K | 2013 | 10.1021/cg301506x |
| IJUMEG06 | P-1 | 4.818 | 298 K | 2013 | 10.1021/cg301506x |
| IJUMEG07 | P-1 | 8.82 | 363 K | 2023 | 10.1039/D2CE01149B |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.