(Last updated April 2026)
Figure . The molecular diagram of the bipyridine and 4-aminobenzoic acid 1-2 cocrystal.
| REFCODE | DAQYUQ |
|---|---|
| Formula | (C7 H7 N1 O2)2 - C8 H7 N1 O4 |
| Common Name | 2 molecules of 4-aminobenzoic acid - 1 molecule of 2,2'-bipyridyl |
| IUPAC Systematic Name | 2 molecules of 4-aminobenzoic acid - 1 molecule of 2,2'-bipyridyl |
| Other Names | |
| CSD Refcodes | DAQYUQ |
| Search Identifier | A |
| Scientist | Nizar Issa / Panos Karamertzanis |
| Date | 2009 |
| Publication | Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SL 2009. J Chem Theory Comput 5, 1432-1448. DOI: Open paper (10.1021/ct8004326) |
| Energy model | 2 |
| Study_ID | 12 |
| Programs | Study_ID=11, DMAflex, DMACRYS (1.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid-bipyridyl2-1_will_full |
| Potential Description | DMAflex DMA + Williams |
| Intramolecular Description | SCF |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | Flexible CrystalPredictor (1), DMAflex-Q, DMAflex (single iteration), DMACRYS (1.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid-bipyridyl2-1_will_sp |
| Potential Description | Single point DMAflex DMA + Williams |
| Intramolecular Description | SCF |
| Energy model | 3 |
| Study_ID | 10 |
| Programs | Study_ID=11 or 12 (not sure), DMAREL (4.3.6) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\aminobenzoic_acid-bipyridyl2-1_fit |
| Potential Description | DMAflex DMA + FIT |
| Intramolecular Description | SCF |
Figure . Crystal energy landscape of the bipyridine and 4-aminobenzoic acid 1-2 cocrystal from previous work.
Table . Crystallographic information for CSD entries for the bipyridine and 4-aminobenzoic acid 1-2 cocrystal. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| DAQYUQ | P21/c | 1.0 | 15.8195 | 4.3087 | 16.466 | 90.0 | 107.173 | 90.0 | 1.8168 | None |
Table . Experimental information for CSD entries for the bipyridine and 4-aminobenzoic acid 1-2 cocrystal.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| DAQYUQ | P21/c | 5.73 | at 298 K | 2005 | 10.1021/cg0497391 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.