(Last updated April 2026)
Figure . The molecular diagram of 4-nitrophenyl acetic acid.
| REFCODE | SEMTAF |
|---|---|
| Formula | C8 H7 N1 O4 |
| Common Name | p-nitrophenylacetic acid |
| IUPAC Systematic Name | 4-Nitrophenylacetic acid |
| Other Names | |
| CSD Refcodes | SEMTAF01, SEMTAF02 |
| Search Identifier | A |
| Scientist | Nizar Issa / Panos Karamertzanis |
| Date | 2009 |
| Publication | Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SL 2009. J Chem Theory Comput 5, 1432-1448. DOI: Open paper (10.1021/ct8004326) |
| Energy model | 2 |
| Study_ID | 12 |
| Programs | Study_ID=11, DMAflex, DMACRYS (1.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\4-nitrophenylacetic_acid_will_full |
| Potential Description | DMAflex DMA + WILLIAMS |
| Intramolecular Description | SCF |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | Flexible CrystalPredictor (1), DMAflex-Q, DMAflex (single iteration), DMACRYS (1.1.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\4-nitrophenylacetic_acid_will_singlepoint |
| Potential Description | DMAflex DMA + WILLIAMS (single point following DMAflex-Quick) |
| Intramolecular Description | SCF |
| Energy model | 3 |
| Study_ID | 10 |
| Programs | Study_ID=11 or 12 (not sure), DMAREL (4.3.6) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\4-nitrophenylaceticacid_fit |
| Potential Description | DMAflex DMA + FIT |
| Intramolecular Description | SCF |
Figure . Crystal energy landscape of 4-nitrophenyl acetic acid from previous work.
Table . Crystallographic information for CSD entries for 4-nitrophenyl acetic acid. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| SEMTAF | Pbca | 1.0 | 15.096 | 7.15 | 15.923 | 90.0 | 90.0 | 90.0 | 1.4001 | orthorhombic Pbca polymorph |
| SEMTAF01 | Pbca | 1.0 | 14.9820 | 7.0102 | 15.885 | 90.0 | 90.0 | 90.0 | 1.4423 | orthorhombic Pbca polymorph |
| SEMTAF02 | P21/c | 1.0 | 6.1364 | 5.10340 | 25.4580 | 90.0 | 95.937 | 90.0 | 1.5173 | monoclinic P21/c polymorph |
Table . Experimental information for CSD entries for 4-nitrophenyl acetic acid.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| SEMTAF | Pbca | 6.5 | None | 1990 | 10.1107/S0108270189006451 |
| SEMTAF01 | Pbca | 4.1 | at 110 K | 2006 | None |
| SEMTAF02 | P21/c | 5.36 | 150 K | 2016 | 10.1107/S2414314616019325 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.