(Last updated March 2026)
Figure . The molecular diagram of 1-((4-chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium.
| REFCODE | OBEQET |
|---|---|
| Formula | C9 H7 N2 O3 Cl1 S1 |
| Common Name | Blind Test 18 |
| IUPAC Systematic Name | (1-((4-chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium) |
| Other Names | Blind Test 18 |
| CSD Refcodes | OBEQET |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2010 |
| Publication | See Study_ID=10 |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMACRYS (2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\OBEQET\\CONDOR_FIT13 |
| Potential Description | GDMA2 (MP2 6-31G(d,p)) + FIT potential, with Williams nitrogen atoms (N1 is type W4 and N2 is type W1) and Price-Lommerse sulfur parameters. |
| Intramolecular Description | MP2/6-31G(d,p) |
| Energy model | 2 |
| Study_ID | 1 |
| Programs | Study_ID=0, DMACRYS (2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\OBEQET\\CONDOR_WILL_SS |
| Potential Description | GDMA2 (MP2 6-31G(d,p)) + Williams potential (with N1 being type W4 and N2 type W1) and Scheraga's sulfur parameters. |
| Intramolecular Description | MP2/6-31G(d,p) |
| Energy model | 3 |
| Study_ID | 2 |
| Programs | Study_ID=1, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\OBEQET\\OBEQETfitSO |
| Potential Description | GDMA2 (MP2 6-31G(d,p)) + FIT potential (including FIT nitrogens) and Scheraga's sulfur and SO2 oxygen parameters. (Study_id=1 structures refined, except Z'>1) |
| Intramolecular Description | MP2/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Louise Price |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551. DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\OBEQET\\OBEQET_CO |
| Potential Description | GDMA2 (MP2 6-31G(d,p)) + FIT potential (with N1 being type W4 and N2 type W1) and Scheraga's sulfur and oxygen parameters. |
| Intramolecular Description | HF/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Flexible CrystalPredictor, dmaflex-Quick, DMACRYS (2.0.2) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\OBEQET\\OBEQET_CP |
| Potential Description | CrystalPredictor flexible search, with the Williams potential, refined with DMAflex-Quick using rotated multipoles from an MP2 6-31Gdp GDMA |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of 1-((4-chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium from previous work (Study_ID=10).
Table . Crystallographic information for CSD entries for 1-((4-chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| OBEQET | Pbca | 1.0 | 9.8888 | 8.8869 | 24.969 | 90.0 | 90.0 | 90.0 | 1.5660 | None |
Table . Experimental information for CSD entries for 1-((4-chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| OBEQET | Pbca | 2.92 | at 150 K | 2011 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
In the CrystalPredictor search, the conformational energy penalty is not included. The whole higher energy Region is given an energy penalty of 3.06 kJ mol-1, which is presumable the energy difference between the optimized conformers of the Region.