(Last updated April 2026)
Figure . The molecular diagram of Bipyridine.
| REFCODE | BIPYRL |
|---|---|
| Formula | C10 H8 N2 |
| Common Name | 2,2'-Bipyridyl |
| IUPAC Systematic Name | 2,2'-Bipyridyl |
| Other Names | 2,2'-Bipyridyl |
| CSD Refcodes | BIPYRL04 |
| 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 (1.0.1 and 1.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\bipyridyl_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 (1.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\bipyridyl_will_singlepoint |
| Potential Description | DMAflex DMA + WILLIAMS (single point following DMAflex-Quick) |
| Intramolecular Description | SCF |
| Energy model | 3 |
| Study_ID | 10 |
| Programs | Study_ID=11, DMAREL (4.3.6) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\bipyridine_fit |
| Potential Description | DMAflex DMA + FIT |
| Intramolecular Description | SCF |
| Search Identifier | B |
| Scientist | Nizar Issa / Panos Karamertzanis |
| Date | 2012 |
| Publication | Issa N, Barnett SA, Mohamed S, Braun DE, Copley RCB, Tocher DA, Price SL 2012. CrystEngComm 14, 2454-2464. DOI: Open paper (10.1039/c2ce06325e) |
| Energy model | 2 |
| Study_ID | 13 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\SuccinicAcidCocrystals\\Bipyridine_CO |
| Potential Description | CrystalOptimizer HF/6-31G(d,p) Intra, GDMA2.2(MP2/6-31G(d,p)) DMA + FIT |
| Intramolecular Description | HF/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor (1), DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\SuccinicAcidCocrystals\\Bipyridine |
| Potential Description | Rigid CrystalPredictor + MP2 6-31G(d,p) DMA +FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Bipyridine from previous work. Left: Energy Model A2. Right: Energy Model B2.
Table . Crystallographic information for CSD entries for Bipyridine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| BIPYRL | P21/c | 0.5 | 5.66 | 6.24 | 13.46 | 90.0 | 118.72999 | 90.0 | 1.2442 | None |
| BIPYRL03 | P21/c | 0.5 | 5.485 | 6.17700 | 12.356 | 90.0 | 110.83 | 90.0 | 1.3256 | None |
| BIPYRL04 | P21/n | 0.5 | 5.4862 | 6.1657 | 11.6094 | 90.0 | 95.276 | 90.0 | 1.3264 | None |
| BIPYRL05 | P21/n | 0.5 | 5.613 | 6.191 | 11.708 | 90.0 | 94.14 | 90.0 | 1.27 | None |
| BIPYRL06 | P21/n | 0.5 | 5.480 | 6.161 | 11.613 | 90.0 | 95.46 | 90.0 | 1.329 | None |
Table . Experimental information for CSD entries for Bipyridine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| BIPYRL | P21/c | 15.0 | None | 1956 | 10.1107/S0365110X56002175 |
| BIPYRL03 | P21/c | 5.8 | at -163 deg.C | 1981 | 10.1021/ja00406a048 |
| BIPYRL04 | P21/n | 2.98 | at 123 K | 2002 | 10.1002/1521-3765 |
| BIPYRL05 | P21/n | 4.22 | at 296 K | 2024 | None |
| BIPYRL06 | P21/n | 4.16 | at 100 K | 2026 | 10.1016/j.poly.2025.117905 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.