(Last updated February 2026)
Figure . The molecular diagram of Dibromo-2-chloro-5-fluorobenzene.
It was a MOLPAK search, but I’m not sure what xx packing type referred to.
| REFCODE | SOXLEX |
|---|---|
| Formula | C6 H2 Br2 Cl1 F1 |
| Common Name | Blind Test XIII |
| IUPAC Systematic Name | 1,3-Dibromo-2-chloro-5-fluorobenzene |
| Other Names | |
| CSD Refcodes | SOXLEX |
| Search Identifier | A |
| Scientist | Gareth Welch, Alston Misquitta |
| Date | 2008 |
| Publication | Day GM, 2009. Acta Crystallogr, Sect B 65, 107-125; Misquitta AJ, Welch GWA, Stone AJ, Price SL 2008. Chem Phys Lett 456, 105-109. DOI: Open paper (10.1107/S0108768109004066); Open paper (10.1016/j.cplett.2008.02.113) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\BlindTestXIII |
| Potential Description | Specific PBE0/Sadlej GDMA2 DMA +dispersion, SAPT fitted anisotropic Repulsion 8a_5 |
| Intramolecular Description | MP2 6-31G(d,p) |
Figure . Crystal energy landscape of Dibromo-2-chloro-5-fluorobenzene from previous work.
Table . Crystallographic information for CSD entries for Dibromo-2-chloro-5-fluorobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| SOXLEX | P21/c | 1.0 | 3.89280 | 13.5064 | 14.422 | 90.0 | 93.688 | 90.0 | 2.5309 | None |
| SOXLEX01 | P21/c | 1.0 | 3.89430 | 13.5109 | 14.4296 | 90.0 | 93.636 | 90.0 | 2.5276 | None |
Table . Experimental information for CSD entries for Dibromo-2-chloro-5-fluorobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| SOXLEX | P21/c | 2.82 | at 173 K | 2008 | None |
| SOXLEX01 | P21/c | 3.6 | 173 K | 2009 | 10.1107/S0108768109004066 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.