(Last updated March 2026)
Figure . The molecular diagram of Gallic acid monohydrate.
| REFCODE | KONTIQ |
|---|---|
| Formula | C7 H6 O5 - H2 O1 |
| Common Name | Gallic Acid Monohydrate |
| IUPAC Systematic Name | 3,4,5-Trihydroxybenzoic acid |
| Other Names | Gallic Acid Monohydrate |
| CSD Refcodes | KONTIQ, KONTIQ10, KONTIQ11, KONTIQ09, KONTIQ06 |
| Search Identifier | A |
| Scientist | Doris Braun |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551. DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\KONTIQ\\GallicAcid_COZ1 |
| Potential Description | Crystal Optimizer from Crystal Predictor DMA(PBE0/aug-cc-pVTE) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\KONTIQ\\GallicAcid_rigid |
| Potential Description | Crystal Predictor DMA(PBE0/aug-cc-pVTE) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Doris Braun |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551. DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 2 |
| Study_ID | 11 |
| Programs | Study_ID=21, CrystalOptimizer, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\KONTIQ\\GallicAcid_COZ2 |
| Potential Description | Crystal Optimizer from Crystal Predictor DMA(PBE0/aug-cc-pVTE) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 21 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2010\\KONTIQ\\GallicAcid_rigidZ2 |
| Potential Description | Crystal Predictor DMA(PBE0/aug-cc-pVTE) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Gallic acid monohydrate from previous work. Left: from the Z’=1 search (Energy Model A2). Right from the Z’=2 search (Energy Model B2).
Table . Crystallographic information for CSD entries for Gallic acid monohydrate. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| KONTIQ | P21/c | 1.0 | 5.79400 | 4.719 | 28.688 | 90.0 | 95.08 | 90.0 | 1.5994 | P21/c polymorph |
| KONTIQ01 | P2/n | 1.0 | 14.15 | 3.622 | 15.028 | 90.0 | 97.52 | 90.0 | 1.6365 | P2/n polymorph |
| KONTIQ02 | P2/n | 1.0 | 14.158 | 3.624 | 15.036 | 90.0 | 97.600000 | 90.0 | 1.6341 | P2/n polymorph |
| KONTIQ03 | P21/c | 1.0 | 9.7943 | 3.6122 | 21.5905 | 90.0 | 91.268 | 90.0 | 1.6363 | polymorph 3 |
| KONTIQ04 | P-1 | 4.0 | 7.117 | 7.506 | 30.6790 | 86.557 | 83.814000 | 68.531 | 1.6486 | triclinic P-1 form III polymorph |
| KONTIQ05 | P21/c | 1.0 | 9.79000 | 3.609 | 21.5830 | 90.0 | 91.462 | 90.0 | 1.6392 | monoclinic P21/c form IV polymorph |
| KONTIQ06 | P21/c | 1.0 | 7.60719 | 3.64133 | 26.7915 | 90.0 | 98.4212 | 90.0 | 1.7021 | polymorph V |
| KONTIQ07 | P21/c | 3.0 | 23.7685 | 3.5428 | 28.7556 | 90.0 | 112.831 | 90.0 | 1.6798 | polymorph IV' |
| KONTIQ08 | P21/c | 1.0 | 9.7824 | 3.5428 | 21.4669 | 90.0 | 91.149 | 90.0 | 1.6799 | polymorph IV |
| KONTIQ09 | P21/c | 1.0 | 9.7573 | 3.55790 | 21.517 | 90.0 | 91.338000 | 90.0 | 1.6733 | polymorph IV |
| KONTIQ10 | P2/n | 1.0 | 14.172 | 3.6057 | 15.022 | 90.0 | 97.577 | 90.0 | 1.6422 | monoclinic polymorph |
| KONTIQ11 | P-1 | 2.0 | 7.1208 | 7.5087 | 15.5879 | 100.581 | 91.114500 | 111.44500 | 2.4653 | triclinic polymorph |
| KONTIQ12 | P2/n | 1.0 | 14.192 | 3.62870 | 15.065 | 90.0 | 97.547 | 90.0 | 1.6247 | P2/n polymorph |
| KONTIQ13 | P-1 | 2.0 | 7.10340 | 7.4941 | 15.5567 | 100.593 | 91.274 | 111.56400 | 1.6586 | triclinic P-1 form III polymorph |
Table . Experimental information for CSD entries for Gallic acid monohydrate.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| KONTIQ | P21/c | 4.2 | None | 2000 | 10.1107/S0108270100001827 |
| KONTIQ01 | P2/n | 4.92 | at 296.2 K | 2001 | 10.1107/S1600536801012041 |
| KONTIQ02 | P2/n | 5.34 | at 293 K | 2007 | 10.1016/j.vibspec.2006.07.008 |
| KONTIQ03 | P21/c | 3.91 | at 296 K | 2011 | 10.1107/S1600536811018848 |
| KONTIQ04 | P-1 | 9.07 | at 100K | 2011 | 10.1021/cg2001865 |
| KONTIQ05 | P21/c | 9.85 | at 298K | 2011 | 10.1021/cg2001865 |
| KONTIQ06 | P21/c | 4.179 | 123 K | 2013 | 10.1021/cg301506x |
| KONTIQ07 | P21/c | 5.140 | 10 K | 2017 | 10.1039/C6CC06799A |
| KONTIQ08 | P21/c | 5.18 | 10 K | 2017 | 10.1039/C6CC06799A |
| KONTIQ09 | P21/c | 3.500 | 123 K | 2017 | 10.1039/C6CC06799A |
| KONTIQ10 | P2/n | 3.91 | 250 K | 2018 | None |
| KONTIQ11 | P-1 | 4.130 | 150 K | 2018 | None |
| KONTIQ12 | P2/n | 7.91 | 298 K | 2023 | 10.1039/D2CE01149B |
| KONTIQ13 | P-1 | 5.84 | 100 K | 2023 | 10.1039/D3CE00766A |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
The conformations have been changed from Conf1, Conf2, etc to A, B, etc. Structure numbers that did not include the conformation now do. This will stop potential conflicts between Conf2_1602 and Conf3_1602 for example.
Although the energies are compatible, the Z’=1 and Z’=2 searches have not been merged.