(Last updated February 2026)
Figure . The molecular diagram of 2-Thioxo-benzothiazole-3-carbothioic acid dimethylamide.
| REFCODE | WIDBAO |
|---|---|
| Formula | C10 H10 N2 S3 |
| Common Name | BTXIVS |
| IUPAC Systematic Name | 2-Thioxo-benzothiazole-3-carbothioic acid dimethylamide |
| Other Names | Blind Test molecule XIV |
| CSD Refcodes | WIDBAO |
| Search Identifier | A |
| Scientist | Gareth Welch |
| Date | 2008 |
| Publication | Day GM, 2009. Acta Crystallogr , Sect B 65, 107-125. DOI: Open paper (10.1107/S0108768109004066) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=0, Dmaflex, DMAREL (3.11) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\BlindTestXIVS_dmaflex |
| Potential Description | MP2 6-31G(d,p DMA(v2, 30Ang)+ fit.pots+iso S |
| Intramolecular Description | MP2 6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\BlindTestXIVS |
| Potential Description | MP2 6-31G(d,p DMA(v1.2)+ fit.pots+iso S |
| Intramolecular Description | MP2 6-31G(d,p) |
Figure . Crystal energy landscape of 2-Thioxo-benzothiazole-3-carbothioic acid dimethylamide from previous work.
Table . Crystallographic information for CSD entries for 2-Thioxo-benzothiazole-3-carbothioic acid dimethylamide. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| WIDBAO | P21/c | 1.0 | 13.06 | 9.738 | 9.335 | 90.0 | 105.8 | 90.0 | 1.4791 | None |
Table . Experimental information for CSD entries for 2-Thioxo-benzothiazole-3-carbothioic acid dimethylamide.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| WIDBAO | P21/c | 3.24 | 150 K | 2009 | 10.1107/S0108768109004066 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.