(Last updated December 2025)
This work was done with Joe Ridout.
Figure . The molecular diagrams of o-xylene, m-xylene and p-xylene.
| REFCODE | ZZZRTI |
|---|---|
| Formula | C8 H10 |
| Common Name | o-xylene |
| IUPAC Systematic Name | 1,2-dimethylbenzene |
| Other Names | 2-methyltoluene |
| CSD Refcodes | ZZZRTI07 |
| Search Identifier | A |
| Scientist | Joe Ridout |
| Date | 2013 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.8b4) |
| Location on S Drive | CHEMISTRY_CPOSS\\JoeRidout\\o-xylene |
| Potential Description | GDMA2.2(MP2/6-31G(d,p)) + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| REFCODE | ZZZSPY |
| Formula | C8 H10 |
| Common Name | m-xylene |
| IUPAC Systematic Name | 1,3-dimethylbenzene |
| Other Names | 3-methyltoluene |
| CSD Refcodes | ZZZSPY01 |
| Search Identifier | A |
| Scientist | Joe Ridout |
| Date | 2013 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.8b4) |
| Location on S Drive | CHEMISTRY_CPOSS\\JoeRidout\\m-xylene |
| Potential Description | GDMA2.2(MP2/6-31G(d,p)) + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
| REFCODE | ZZZITY |
| Formula | C8 H10 |
| Common Name | p-xylene |
| IUPAC Systematic Name | 1,4-dimethylbenzene |
| Other Names | 4-methyltoluene |
| CSD Refcodes | ZZZITY02 |
| Search Identifier | A |
| Scientist | Joe Ridout |
| Date | 2013 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.8b4) |
| Location on S Drive | CHEMISTRY_CPOSS\\JoeRidout\\p-xylene |
| Potential Description | GDMA2.2(MP2/6-31G(d,p)) + FIT |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscapes of the xylenes from previous work.
Table . Crystallographic information for CSD entries for the xylenes. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ZZZRTI | Pmmm | 1 | 10.2 | 14.55 | 8.77 | 90 | 90 | 90 | 1.084 | |
| ZZZRTI02 | P21/c | 1 | 8.959 | 5.4564 | 12.03 | 90 | 110.36 | 90 | 1.279 | |
| ZZZRTI03 | P21/c | 1 | 8.87 | 5.3864 | 11.924 | 90 | 110.22 | 90 | 1.319 | |
| ZZZRTI04 | P21/c | 1 | 9.023 | 5.7343 | 12.39 | 90 | 110.51 | 90 | 1.174 | |
| ZZZRTI05 | P21/c | 1 | 9.035 | 6.1501 | 12.8242 | 90 | 109.394 | 90 | 1.049 | |
| ZZZRTI06 | P21/c | 1 | 9.0256 | 5.8095 | 12.4586 | 90 | 110.223 | 90 | 1.15 | |
| ZZZRTI07 | P21/c | 1 | 8.9579 | 6.1191 | 12.7071 | 90 | 109.104 | 90 | 1.071 | |
| ZZZRTI08 | P21/c | 1 | 9.059 | 6.0369 | 12.7167 | 90 | 109.73 | 90 | 1.077 | |
| ZZZRTI09 | P21/c | 1 | 9.205 | 5.7145 | 12.439 | 90 | 110.32 | 90 | 1.149 | |
| ZZZRTI10 | P21/c | 1 | 9.001 | 5.6717 | 12.306 | 90 | 110.34 | 90 | 1.197 | |
| ZZZRTI11 | P21/c | 1 | 9.063 | 5.5528 | 12.249 | 90 | 110.68 | 90 | 1.223 | |
| ZZZRTI12 | P21/c | 1 | 8.9657 | 5.534 | 12.167 | 90 | 110.49 | 90 | 1.247 | |
| ZZZRTI13 | P21/c | 1 | 8.9878 | 6.1337 | 12.7485 | 90 | 109.186 | 90 | 1.062 | |
| ZZZRTI14 | P21/c | 1 | 9.0957 | 5.8676 | 12.5756 | 90 | 110.203 | 90 | 1.12 | |
| ZZZRTI15 | P21/c | 1 | 9.045 | 5.4707 | 12.141 | 90 | 110.68 | 90 | 1.255 | |
| ZZZRTI16 | P21/c | 1 | 9.0116 | 6.1427 | 12.783 | 90 | 109.293 | 90 | 1.056 | |
| ZZZSPY | P21221 | 1.0 | 8.45 | 10.47 | 7.77000 | 90.0 | 90.0 | 90.0 | 0.0 | |
| ZZZSPY01 | Pbca | 1.0 | 10.516 | 7.596 | 16.8680 | 90.0 | 90.0 | 90.0 | 1.0466 | |
| ZZZSPY02 | Pbca | 1.0 | 10.1550 | 7.4649 | 16.8814 | 90.0 | 90.0 | 90.0 | 1.1020 | Deuterated |
| ZZZITY | P21/m | 1.0 | 11.11 | 8.45 | 7.56000 | 90.0 | 98.95 | 90.0 | 0.0 | |
| ZZZITY01 | P21/n | 0.5 | 5.806 | 5.023 | 11.215 | 90.0 | 100.48 | 90.0 | 1.0962 | |
| ZZZITY02 | P21/n | 0.5 | 5.73367 | 4.94847 | 11.1384 | 90.0 | 100.71300 | 90.0 | 1.1354 | Deuterated |
| ZZZITY03 | P21/n | 0.5 | 5.6229 | 4.93139 | 10.8388 | 90 | 100.375 | 90 | 1.193 | Deuterated |
| ZZZITY04 | P21/n | 0.5 | 5.57 | 4.89201 | 10.7308 | 90 | 100.373 | 90 | 1.226 | Deuterated |
| ZZZITY05 | P21/n | 0.5 | 5.5676 | 4.88918 | 10.7201 | 90 | 100.369 | 90 | 1.228 | Deuterated |
| ZZZITY06 | P21/n | 0.5 | 5.5 | 4.8397 | 10.5784 | 90 | 100.393 | 90 | 1.273 | Deuterated |
| ZZZITY07 | P21/n | 0.5 | 5.4655 | 4.815 | 10.505 | 90 | 100.392 | 90 | 1.297 | Deuterated |
| ZZZITY08 | P21/n | 0.5 | 5.4398 | 4.7951 | 10.4481 | 90 | 100.398 | 90 | 1.315 | Deuterated |
| ZZZITY09 | P21/n | 0.5 | 5.4159 | 4.7787 | 10.4003 | 90 | 100.39 | 90 | 1.332 | Deuterated |
| ZZZITY10 | P21/n | 0.5 | 5.3916 | 4.7636 | 10.3503 | 90 | 100.367 | 90 | 1.348 | Deuterated |
| ZZZITY11 | P21/n | 0.5 | 5.384 | 4.7556 | 10.326 | 90 | 100.376 | 90 | 1.356 | Deuterated |
| ZZZITY12 | P21/n | 0.5 | 5.6517 | 4.9382 | 10.867 | 90 | 100.436 | 90 | 1.182 |
Table . Experimental information for CSD entries for the xylenes.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ZZZRTI | Pmmm | 0 | 295 | 1960 | Indian J. Physics, 34, 263, (1960) |
| ZZZRTI02 | P21/c | 6.33 | 296 | 2017 | 2.45 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI03 | P21/c | 3.61 | 296 | 2017 | 3.50 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI04 | P21/c | 6.24 | 293 | 2017 | 1.00 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI05 | P21/c | 5.85 | 240 | 2017 | no P, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI06 | P21/c | 4.19 | 293 | 2017 | 0.82 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI07 | P21/c | 3.97 | 169 | 2017 | no P, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI08 | P21/c | 5.77 | 296 | 2017 | 0.31 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI09 | P21/c | 6.39 | 296 | 2017 | 0.8 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI10 | P21/c | 3.74 | 293 | 2017 | 1.28 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI11 | P21/c | 4.78 | 296 | 2017 | 1.63 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI12 | P21/c | 4.01 | 293 | 2017 | 1.96 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI13 | P21/c | 4.28 | 199 | 2017 | no P, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI14 | P21/c | 4.57 | 293 | 2017 | 0.54 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI15 | P21/c | 4.11 | 296 | 2017 | 2.10 GPa, 10.1021/acs.jpcc.7b03543 |
| ZZZRTI16 | P21/c | 3.82 | 219 | 2017 | no P, 10.1021/acs.jpcc.7b03543 |
| ZZZSPY | P21221 | None | None | 1960 | None |
| ZZZSPY01 | Pbca | 5.29 | at 200 K | 2000 | 10.1016/S0022-2860(99)00448-2 |
| ZZZSPY02 | Pbca | 3.98 | at 4.5K | 2000 | 10.1016/S0022-2860(99)00448-2 |
| ZZZITY | P21/m | None | None | 1960 | None |
| ZZZITY01 | P21/n | 4.5 | at 180 K | 1986 | 10.1107/S0108768186097847 |
| ZZZITY02 | P21/n | 3.0 | at 4.5K | 2000 | neutron, powder, 10.1016/S0022-2860(99)00448-2 |
| ZZZITY03 | P21/n | 3.98 | 293 | 2022 | neutron, powder, 1.05 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY04 | P21/n | 5.29 | 293 | 2022 | neutron, powder, 1.44 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY05 | P21/n | 5.26 | 293 | 2022 | neutron, powder, 1.53 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY06 | P21/n | 5.44 | 293 | 2022 | neutron, powder, 2.20 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY07 | P21/n | 5.58 | 293 | 2022 | neutron, powder, 2.77 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY08 | P21/n | 5.58 | 293 | 2022 | neutron, powder, 3.04 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY09 | P21/n | 5.8 | 293 | 2022 | neutron, powder, 3.34 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY10 | P21/n | 5.97 | 293 | 2022 | neutron, powder, 3.72 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY11 | P21/n | 6.09 | 293 | 2022 | neutron, powder, 3.90 GPa, 10.1021/acs.cgd.2c00249 |
| ZZZITY12 | P21/n | 5.79 | 290 | 2022 | 10.1021/acs.cgd.2c00249 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.