(Last updated March 2026)
Figure . The molecular diagram of 4,5-dichloro-1,2-dinitrobenzene.
| REFCODE | OBEQOD |
|---|---|
| Formula | C6 H2 N2 O4 Cl2 |
| Common Name | Blind Test molecule XVII |
| IUPAC Systematic Name | 4,5-Chloro-1,2-dinitrobenzene |
| Other Names | |
| CSD Refcodes | OBEQOD |
| Search Identifier | A |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | See Study_ID=10 |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2010\\OBEQOD\\Molpak_Rigid |
| Potential Description | DMA + Will01 with GMD anis Cl |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Matthew Habgood |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67 DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | Rigid CrystalPredictor, CrystalOptimizer, DMACRYS (2.0.4) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2010\\OBEQOD\\CP_CO |
| Potential Description | DMA + Will01 with GMD anis Cl |
| Intramolecular Description | PBE0 |
Figure . Crystal energy landscape of 4,5-dichloro-1,2-dinitrobenzene from previous work (Study_ID=10).
Table . Crystallographic information for CSD entries for 4,5-dichloro-1,2-dinitrobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| OBEQOD | P21/c | 1.0 | 12.6386 | 5.9794 | 11.422 | 90.0 | 96.807 | 90.0 | 1.8366 | None |
Table . Experimental information for CSD entries for 4,5-dichloro-1,2-dinitrobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| OBEQOD | P21/c | 2.56 | at 174 K | 2011 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.