(Last updated April 2026)
Figure . The molecular diagram of 3,4-dinitrochlorobenzene.
| REFCODE | DEFDUN |
|---|---|
| Formula | C6 H3 N2 O4 Cl1 |
| Common Name | 3,4-Dinitrochlorobenzene |
| IUPAC Systematic Name | 4-Chloro-1,2-dinitrobenzene |
| Other Names | 1-Chloro-3,4-dinitrobenzene |
| CSD Refcodes | DEFDUN02, DEFDUN03 |
| Search Identifier | A |
| Scientist | Juliette Pradon / Sarah Barnett |
| Date | 2005 |
| Publication | See related Barnett, S.A.; Johnston, A.; Florence, A.J.; Price, S.L.; Tocher, D.A. 2008. Cryst. Growth Des. 8, 24-36. DOI: Open paper (10.1021/cg070131c) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\3,4-dinitrochlorobenzene\\DEFDUN_aniso |
| Potential Description | Anisotropic DayRice potential. All parameters taken from the Day potential, including anisotropic chlorine parameters. Nitro parameters from Rice potential added. |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Juliette Pradon / Sarah Barnett |
| Date | 2005 |
| Publication | See related Barnett, S.A.; Johnston, A.; Florence, A.J.; Price, S.L.; Tocher, D.A. 2008. Cryst. Growth Des. 8, 24-36. DOI: Open paper (10.1021/cg070131c) |
| Energy model | 1 |
| Study_ID | 1 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\3,4-dinitrochlorobenzene\\DEFDUN_iso |
| Potential Description | Isotropic RiceDay potential. All parameters taken from the Rice potential. Isotropic chlorine parameters from Day potential added. |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | C |
| Scientist | Sarah Barnett |
| Date | 2007 |
| Publication | See related Barnett, S.A.; Johnston, A.; Florence, A.J.; Price, S.L.; Tocher, D.A. 2008. Cryst. Growth Des. 8, 24-36. DOI: Open paper (10.1021/cg070131c) |
| Energy model | 1 |
| Study_ID | 2 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\3,4-dinitrochlorobenzene\\Sarah_search |
| Potential Description | Isotropic RiceDay potential. All parameters taken from the Rice potential. Isotropic chlorine parameters from Day potential added. |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of 3,4-dinitrochlorobenzene from previous work.
Table . Crystallographic information for CSD entries for 3,4-dinitrochlorobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| DEFDUN | P21/c | 1.0 | 7.64000 | 7.82 | 14.82 | 90.0 | 114.00000 | 90.0 | 1.6632 | monoclinic beta polymorph |
| DEFDUN01 | P212121 | 1.0 | 12.11 | 5.57 | 11.94 | 90.0 | 90.0 | 90.0 | 1.6704 | orthorhombic gamma polymorph |
| DEFDUN02 | P21/n | 1.0 | 7.554 | 7.821 | 13.453 | 90.0 | 96.307000 | 90.0 | 1.7030 | beta polymorph |
| DEFDUN03 | P212121 | 1.0 | 5.52450 | 11.778 | 11.939 | 90.0 | 90.0 | 90.0 | 1.7318 | gamma polymorph |
Table . Experimental information for CSD entries for 3,4-dinitrochlorobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| DEFDUN | P21/c | 6.5 | None | 1985 | 10.1107/S0108270185008356 |
| DEFDUN01 | P212121 | 3.300 | None | 1985 | 10.1107/S0108270185008356 |
| DEFDUN02 | P21/n | 6.060 | at 150 K | 2008 | 10.1021/cg070131c |
| DEFDUN03 | P212121 | 2.36 | at 150 K | 2008 | 10.1021/cg070131c |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.