(Last updated January 2026)
Figure . The molecular diagram of Blind Test XXIII.
| REFCODE | XAFPAY |
|---|---|
| Formula | C21 H17 N1 O2 Cl2 |
| Common Name | |
| IUPAC Systematic Name | 2-({4-[2-(3,4-dichlorophenyl)ethyl]phenyl}amino)benzoic acid |
| Other Names | Blind Test XXIII |
| CSD Refcodes | XAFPAY, XAFPAY01, XAFPAY02, XAFPAY03, XAFPAY04 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2015 |
| Publication | Reilly, A. M. et al, Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016, Volume B72, pages 439-45 DOI: Open paper (10.1107/S2052520616007447) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\CrystOpt |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | CrystalPredictor (2.1.01), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\CrystPred |
| Potential Description | CrystalPredictor + DMACRYS with GDMA2.2(PBE1PBE/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 4 |
| Study_ID | 11 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\CrystOpt_321G |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/3-21G) + FIT |
| Intramolecular Description | PBE1PBE/3-21G |
| Energy model | 5 |
| Study_ID | 12 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\CrystOpt_B3LYP |
| Potential Description | CrystalOptimizer with GDMA2.2(B3LYP/6-31G(d,p)) + FIT |
| Intramolecular Description | B3LYP/6-31G(d,p) |
| Energy model | 6 |
| Study_ID | 13 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\CrystOpt_Will |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Will |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 7 |
| Study_ID | 14 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\Anis |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Will with Day Anisotropic parameters on Cl |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 8 |
| Study_ID | 15 |
| Programs | Study_ID=10, CrystalOptimizer (2.4.m), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BlindTest2015\\XAFPAY\\Anis_C-Cl |
| Potential Description | CrystalOptimizer with GDMA2.2(PBE1PBE/6-31G(d,p)) + Will with Day Anisotropic parameters on Cl and C |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Search Identifier | B |
| 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 | CrystalPredictor (1.8), DFTB3-D3 (1.0.1), DMACRYS (2.2.0.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\LucasSearches\\BlindTest_XXIII |
| Potential Description | CrystalPredictor, followed by DFTB3-D3 refinement, followed by DMACRYS with GDMA2.2(PBE0/6-31G(d,p)) + FIT |
| Intramolecular Description | PBE1/6-31G(d,p) |
Figure . Crystal energy landscape of Blind Test XXIII from previous work. Left: from Study_ID=30. Right: from Study_ID=60.
Table . Crystallographic information for CSD entries for Blind Test XXIII. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XAFPAY | P21/c | 1.0 | 11.1637 | 10.5295 | 16.2358 | 90.0 | 95.749 | 90.0 | 1.3511 | I |
| XAFPAY01 | P-1 | 1.0 | 7.0061 | 7.8047 | 18.893 | 85.277000 | 80.753000 | 65.769 | 1.3798 | II |
| XAFPAY02 | P-1 | 2.0 | 7.6375 | 12.0393 | 20.443 | 84.79 | 85.379 | 80.091000 | 1.3943 | III |
| XAFPAY03 | P21/n | 1.0 | 13.8860 | 10.728 | 14.0780 | 90.0 | 113.63200 | 90.0 | 1.3353 | IV |
| XAFPAY04 | P-1 | 2.0 | 6.687 | 12.18 | 24.39 | 102.88 | 96.69 | 97.215 | 1.3506 | V |
Table . Experimental information for CSD entries for Blind Test XXIII.
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
The CrystalPredictor search (Study_ID=20) has over 20,000 structures. Only the lowest 20 kJ mol -1 were stored on Github. The rest are available from Louise on request.