(Last updated April 2026)
Figure . The molecular diagram of Tetrachlorobenzene.
| REFCODE | TCLBEN |
|---|---|
| Formula | C6 H2 Cl4 |
| Common Name | Tetrachloeobenzene |
| IUPAC Systematic Name | 1,2,4,5-tetrachlorobenzene |
| Other Names | Tetrachlorobenzene |
| CSD Refcodes | TCLBEN03, TCLBEN02 |
| Search Identifier | A |
| Scientist | Sarah Barnett |
| Date | 2004 |
| Publication | Barnett, S. A., Broder, C. K., Shankland, K., David, W. I. F., Ibberson, R. M., Tocher, D. A., Acta Crystallogr. B, 62(2), 287-295 (2006). DOI: Open paper (10.1107/s0108768105042102) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\tetrachlorobenzene |
| Potential Description | Anisotropic Day potential |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Tetrachlorobenzene from previous work.
Table . Crystallographic information for CSD entries for Tetrachlorobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| TCLBEN | P21/c | 0.5 | 3.85 | 10.602 | 9.725 | 90.0 | 103.28 | 90.0 | 0.0 | beta polymorph |
| TCLBEN01 | Unknown | 0.0 | 9.52 | 10.59 | 3.76000 | 95.0 | 100.18 | 85.5 | None | alpha polymorph |
| TCLBEN02 | P21/n | 0.5 | 3.79560 | 10.5175 | 9.5648 | 90.0 | 99.723 | 90.0 | 1.9051 | beta polymorph |
| TCLBEN03 | P-1 | 1.0 | 3.8016 | 10.6369 | 9.48660 | 92.072 | 98.966000 | 96.52 | 3.8147 | alpha polymorph |
| TCLBEN04 | P-1 | 1.0 | 3.76062 | 10.5879 | 9.44562 | 92.4066 | 98.697800 | 97.589300 | 3.8990 | alpha polymorph |
| TCLBEN05 | P-1 | 1.0 | 3.79900 | 10.6258 | 9.47938 | 91.978000 | 99.058 | 96.234000 | 5.7339 | alpha polymorph |
| TCLBEN06 | P21/n | 0.5 | 3.78988 | 10.5032 | 9.56244 | 90.0 | 99.7184 | 90.0 | 1.9110 | beta polymorph |
| TCLBEN07 | P21/n | 0.5 | 3.81117 | 10.5386 | 9.57198 | 90.0 | 99.708800 | 90.0 | 1.8920 | beta polymorph |
| TCLBEN08 | P21/n | 0.5 | 3.85595 | 10.6147 | 9.59283 | 90.0 | 99.6884 | 90.0 | 1.8525 | beta polymorph |
Table . Experimental information for CSD entries for Tetrachlorobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| TCLBEN | P21/c | 20.0 | None | 1958 | 10.1107/S0365110X58001900 |
| TCLBEN01 | Unknown | None | None | 1965 | 10.1107/S0365110X65002426 |
| TCLBEN02 | P21/n | 3.74 | at 173 K | 1991 | 10.3891/acta.chem.scand.45-0158 |
| TCLBEN03 | P-1 | 3.48 | at 150 K | 2006 | 10.1107/S0108768105042102 |
| TCLBEN04 | P-1 | 5.7 | at 2.0 K | 2006 | 10.1107/S0108768105042102 |
| TCLBEN05 | P-1 | None | at 150 K | 2006 | 10.1107/S0108768105042102 |
| TCLBEN06 | P21/n | 4.600 | at 150 K | 2006 | 10.1107/S0108768105042102 |
| TCLBEN07 | P21/n | 5.3 | at 200 K | 2006 | 10.1107/S0108768105042102 |
| TCLBEN08 | P21/n | 5.67 | at 295 K | 2006 | 10.1107/S0108768105042102 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.