(Last updated February 2026)
Figure . The molecular diagram of N,N'-(1,1'dynaphthyl)-bis-2-clorobenzamide.
| REFCODE | XAFQIH |
|---|---|
| Formula | C34 H22 N2 O2 Cl2 |
| Common Name | |
| IUPAC Systematic Name | N,N'-(1,1'dynaphthyl)-bis-2-clorobenzamide |
| Other Names | Blind Test XXVI |
| CSD Refcodes | XAFQIH |
| Search Identifier | A |
| Scientist | Luca Iuzzolino |
| Date | 2015 |
| Publication | See Study_IDs 10 and 30 |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQIH\\CrystPred |
| Potential Description | CrystalPredictor2.1(rigid) + DMACRYS +GDMA2.2(PBE1PBE/6-31G(d,p) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Search Identifier | B |
| Scientist | Luca Iuzzolino |
| 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=11, CrystalOptimizer, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQIH\\CrystOpt |
| Potential Description | CrystalPredictor1.6 + CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQIH\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCM3(PBE0/6-31G(d,p)) |
| Energy model | 4 |
| Study_ID | 12 |
| Programs | Study_ID=10, CrystalOptimizer, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQIH\\CrystOpt_Will |
| Potential Description | CrystalPredictor1.6 + CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Will |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | Study_ID=20, Single step CrystalOptimizer, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFQIH\\CrystOpt_1 |
| Potential Description | CrystalPredictor1.6 + single step CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Search Identifier | C |
| Scientist | Luca Iuzzolino |
| Date | 2018 |
| Publication | Iuzzolino, L.; McCabe, P.; Price, S. L.; Brandenburg, J. G., Faraday Discussions 2018, 211, 275-296. DOI: Open paper (10.1039/c8fd00010g) |
| Energy model | 1 |
| Study_ID | 60 |
| Programs | Rigid CrystalPredictor, DFTB3-D3, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LucasSearches\\BlindTest_XXVI |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of N,N’-(1,1’dynaphthyl)-bis-2-clorobenzamide from previous work. Left: Energy Model B3. Right: Energy Model C1.
Table . Crystallographic information for CSD entries for N,N’-(1,1’dynaphthyl)-bis-2-clorobenzamide. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XAFQIH | P-1 | 1.0 | 10.4022 | 11.0302 | 14.1789 | 76.829000 | 73.331 | 63.47 | 1.3463 | None |
Table . Experimental information for CSD entries for N,N’-(1,1’dynaphthyl)-bis-2-clorobenzamide.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XAFQIH | P-1 | 4.91 | 298 K | 2016 | Private communication |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
I cannot remember how the structures were renamed between the CrystalPredictor search (A1) and the CrystalOptimizer single step (B1). Attempting structure matching was not successful, finding only 24 matches among the first 167 structures (in CrystOpt_1, so had to have come from CrystPred and not changed very much). This was in 4 days. The paper does not have details.