(Last updated February 2026)
Figure . The molecular diagram of 3,5-Dinitrobenzoic acid and 2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine.
Search A was for 1,000,000 structures, and search B followed for a second 1,000,000 structures.
| REFCODE | XAFQAZ |
|---|---|
| Formula | C7 H4 N2 O6 - C17 H18 N2 |
| Common Name | 3,5-Dinitrobenzoic acid - Troger's Base cocrystal |
| IUPAC Systematic Name | 3,5-Dinitrobenzoic acid - 2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine cocrystal |
| Other Names | |
| CSD Refcodes | XAFQAZ01 |
| Search Identifier | A |
| Scientist | Rona Watson |
| Date | 2015 |
| Publication | Reilly, AM et al, Acta Cryst. B, (2016) 72, 439-459 (List 1) DOI: Open paper (10.1107/S2052520616007447) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer, DMACRYS (2.0.8RC1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQAZ\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31+G(d)) + FIT |
| Intramolecular Description | PBE1PBE/6-31+G(d) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.0.8RC1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQAZ\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31+G(d))) + FIT |
| Intramolecular Description | PCM3(PBE0/6-31+G(d)) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQAZ\\CrystPred |
| Potential Description | CrystalPredictor + DMACRYS with GDMA2.2(PBE1PBE/6-31G+(d)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G+(d) |
Figure . Crystal energy landscape of 3,5-Dinitrobenzoic acid - 2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine cocrystal from previous work.
Table . Crystallographic information for CSD entries for 3,5-Dinitrobenzoic acid - 2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine cocrystal. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XAFQAZ | P21/c | 1.0 | 10.4240 | 27.5781 | 8.1258 | 90.0 | 109.56400 | 90.0 | 1.3955 | None |
| XAFQAZ01 | P21/c | 1.0 | 10.3784 | 27.1647 | 8.0627 | 90.0 | 109.92800 | 90.0 | 1.4373 | None |
Table . Experimental information for CSD entries for 3,5-Dinitrobenzoic acid - 2,8-Dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diazocine cocrystal.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XAFQAZ | P21/c | 4.58 | 298 K | 2016 | Private communication |
| XAFQAZ01 | P21/c | 3.94 | 100 K | 2016 | Private communication, disordered |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.