(Last updated May 2026)
Figure . The molecular diagram of Pyridine.
A single CrystalPredictor search was run, but then the structures were optimized by the three methods starting from the search output. The structures were not optimized by one method, then another.
| REFCODE | PYRDNA |
|---|---|
| Formula | C5 H5 N1 |
| Common Name | Pyridine |
| IUPAC Systematic Name | Pyridine |
| Other Names | Pyridine |
| CSD Refcodes | PYRDNA04, PYRDNA05, PYRDNA08 |
| Search Identifier | A |
| Scientist | Alex Aina |
| Date | November 2016 |
| Publication | Aina AA; Misquitta AJ; Price SL, J Chem Phys 2017, 147, (16), 161722. DOI: Open paper (10.1063/1.4999789) |
| Energy model | 1 |
| Study_ID | 2 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Pyridine\\DIFF |
| Potential Description | ISA(PBE0/AC/d-aug-cc-pVTZ Dunning) + non-empirical potential with anisotropic repulsion and a C10 damped isotropic dispersion, and rank 1 anisotropic polarization model. |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 2 |
| Study_ID | 1 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.2.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Pyridine\\DIFF_ISO |
| Potential Description | ISA(PBE0/AC/d-aug-cc-pVTZ Dunning) + non-empirical potential with isotropic repulsion and a C10 damped isotropic dispersion, and rank 1 anisotropic polarization model. |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 3 |
| Study_ID | 0 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.2.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\Pyridine\\FITGDMA |
| Potential Description | GDMA(PBE0/6-31g(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of Pyridine from previous work. Energy model A1.
Table . Crystallographic information for CSD entries for Pyridine. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| PYRDNA01 | Pna21 | 4.0 | 17.524 | 8.969 | 11.352 | 90.0 | 90.0 | 90.0 | 1.1778 | polymorph I |
| PYRDNA02 | P212121 | 1.0 | 5.596 | 6.961 | 11.493 | 90.0 | 90.0 | 90.0 | 1.1735 | polymorph II |
| PYRDNA03 | P212121 | 1.0 | 5.41360 | 6.80010 | 11.2450 | 90.0 | 90.0 | 90.0 | 1.2691 | polymorph II |
| PYRDNA04 | Pna21 | 4.0 | 17.2429 | 8.88178 | 11.2228 | 90.0 | 90.0 | 90.0 | 1.2227 | polymorph I |
| PYRDNA05 | P212121 | 1.0 | 5.64729 | 6.9801 | 11.4650 | 90.0 | 90.0 | 90.0 | 1.1625 | polymorph II |
| PYRDNA06 | Pna21 | 4.0 | 17.267 | 8.76400 | 11.006 | 90.0 | 90.0 | 90.0 | 1.2618 | polymorph I |
| PYRDNA07 | P212121 | 1.0 | 5.392 | 6.806 | 11.2610 | 90.0 | 90.0 | 90.0 | 1.2713 | polymorph II |
| PYRDNA08 | P41212 | 0.5 | 5.4053 | 5.4053 | 13.4853 | 90.0 | 90.0 | 90.0 | 1.3334 | polymorph III |
Table . Experimental information for CSD entries for Pyridine.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| PYRDNA01 | Pna21 | 4.4 | at 153 K | 1981 | 10.1063/1.442204 |
| PYRDNA02 | P212121 | 6.26 | at 158 K | 2009 | 10.1002/anie.200803589 |
| PYRDNA03 | P212121 | 6.78 | at 293 K | 2009 | 1.1 GPa, 10.1002/anie.200803589 |
| PYRDNA04 | Pna21 | 2.42 | at 2 K | 2009 | neutron, powder, 10.1002/anie.200803589 |
| PYRDNA05 | P212121 | 1.660 | at 195 K | 2009 | neutron, powder, 10.1002/anie.200803589 |
| PYRDNA06 | Pna21 | 9.97 | at 295 K | 2010 | 1.23 GPa, 10.1039/c001153c |
| PYRDNA07 | P212121 | 2.900 | 293 K | 2020 | synchrotron, 1.09 GPa, 10.1107/S2052252519015616 |
| PYRDNA08 | P41212 | 7.55 | 293 K | 2020 | synchrotron, 1.69 GPa, 10.1107/S2052252519015616 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.