(Last updated June 2026)
Figure . The molecular diagram of Pentachloronitrobenzene.
| REFCODE | PCLNBZ |
|---|---|
| Formula | C6 N1 O2 Cl5 |
| Common Name | Pentachloronitrobenzene |
| IUPAC Systematic Name | 1,2,3,4,5-pentachloro-6-nitrobenzene |
| Other Names | |
| CSD Refcodes | PCLNBZ |
| Search Identifier | A |
| Scientist | Not sure |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\pentachloronitrobenzene |
| 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 Pentachloronitrobenzene from previous work.
Table . Crystallographic information for CSD entries for Pentachloronitrobenzene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| PCLNBZ | R3 | 0.33 | 8.751 | 8.751 | 11.111 | 90.0 | 90.0 | 120.0 | 2.8582 | None |
| PCLNBZ01 | R-3 | 0.1667 | 8.71600 | 8.71600 | 10.946 | 90.0 | 90.0 | 120.0 | 1.7777 | None |
| PCLNBZ02 | R-3 | 0.1667 | 8.744 | 8.744 | 11.068 | 90.0 | 90.0 | 120.0 | 1.7469 | None |
Table . Experimental information for CSD entries for Pentachloronitrobenzene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| PCLNBZ | R3 | 10.70 | None | 1974 | 10.1107/S0567740874005231 |
| PCLNBZ01 | R-3 | 4.29 | 100.2 K | 2023 | 10.1039/D3CP02633G |
| PCLNBZ02 | R-3 | 5.43 | 200.2 K | 2023 | 10.1039/D3CP02633G |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.