(Last updated February 2026)
Figure . The molecular diagram of Dichloro-bis(1,1-diphenylmethanimine)-copper.
| REFCODE | OJIGOG |
|---|---|
| Formula | Cu1 Cl2 N2 C26 H22 |
| Common Name | Blind Test XXVIII |
| IUPAC Systematic Name | dichloro-bis(1,1-diphenylmethanimine)-copper |
| Other Names | |
| CSD Refcodes | OJIGOG01 |
| Search Identifier | A |
| Scientist | Rui Guo, Louise Price |
| Date | October 2021 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 517-547 DOI: Open paper (10.1107/S2052520624007492) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | CrystalPredictor (2.4.3), CrystalOptimizer (2.4.8_07_05), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXVIII\\LimitedCO\\ |
| Potential Description | CrystalOptimizer PCMdielectric=11(PBEPBE/6-31G) intramolecular + GDMA2.2(PCMdielectric=11(PBEPBE/6-31G)) DMA + FIT + UFF Cu parameters |
| Intramolecular Description | PCMdielectric=11(PBE(6-31G)) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | CrystalPredictor (2.4.3), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXVIII\\RigidCP\\ |
| Potential Description | Rigid CrystalPredictor + DMACRYS with GDMA2.2(PCMdielectric=11(PBEPBE/6-31G)) + FIT + UFF Cu potential |
| Intramolecular Description | PCMdielectric=11(PBE/6-31G) |
| Search Identifier | B |
| Scientist | Rui Guo, Louise Price |
| Date | February 2022 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 548-574 DOI: Open paper (10.1107/S2052520624008679) |
| Energy model | 2 |
| Study_ID | 12 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.8_07_05), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXVIII\\CO_sub2_basis\\ |
| Potential Description | CrystalOptimizer PCMdielectric=11(PBEPBE/6-31G) intramolecular + GDMA2.2(PCMdielectric=11(PBE1PBE/6-31G(d,p))) DMA + FIT + UFF Cu parameters |
| Intramolecular Description | PCMdielectric=11(PBE(6-31G)) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | CCDC supplied crystal structures, CrystalOptimizer (2.4.8_07_05), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXVIII\\CO_sub2\\ |
| Potential Description | CrystalOptimizer PCMdielectric=11(PBEPBE/6-31G) intramolecular + GDMA2.2(PCMdielectric=11(PBEPBE/6-31G)) DMA + FIT + UFF Cu parameters |
| Intramolecular Description | PCMdielectric=11(PBE(6-31G)) |
Figure . Crystal energy landscape of Dichloro-bis(1,1-diphenylmethanimine)-copper from previous work. Left: Energy model A2. Right: Energy model B2.
Table . Crystallographic information for CSD entries for Dichloro-bis(1,1-diphenylmethanimine)-copper. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| OJIGOG | P-1 | 0.5 | 5.25130 | 9.58480 | 12.2752 | 111.548 | 91.115 | 99.923 | 1.4636 | None |
| OJIGOG01 | P-1 | 0.5 | 5.26120 | 9.6022 | 12.268 | 111.642 | 91.09 | 99.961 | 1.4602 | None |
Table . Experimental information for CSD entries for Dichloro-bis(1,1-diphenylmethanimine)-copper.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| OJIGOG | P-1 | 2.74 | 150 K | 2021 | 10.1016/j.poly.2020.114977 |
| OJIGOG01 | P-1 | 3.46 | 150 K | 2022 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.