(Last updated December 2025)
Figure . The molecular diagram of Dimethylurea.
| REFCODE | NIJHUJ |
|---|---|
| Formula | C3 H8 N2 O1 |
| Common Name | Dimethylurea |
| IUPAC Systematic Name | N,N'-dimethylurea |
| CSD Refcodes | NIJHUJ03, NIJHUJ04 |
| Search Identifier | A |
| Scientist | Ricarda Duss |
| Date | May 2023 |
| Publication | Masters thesis |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.4.7), DMACRYS (2.3.1.1) |
| Location on S Drive | /CHEMISTRY_CPOSS/Dimethylurea/CrystOpt/ |
| Potential Description | CrystalOptimizer with GDMA2.2(B3LYP/6-31G(d,p) + Day2016 |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | rigid CrystalPredictor (2.4.3), DMACRYS (2.3.1.1) |
| Location on S Drive | /CHEMISTRY_CPOSS/Dimethylurea/CrystPred/ |
| Potential Description | Rigid CrystalPredictor + DMACRYS with GDMA2.2(B3LYP/6-31G(d,p)) + Day2016 |
Figure . Crystal energy landscape of Dimethylurea from previous work. Left: CrystalOptimizer landscape. Right: CrystalPredictor landscape.
Table . Crystallographic information for CSD entries for Dimethylurea. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| NIJHUJ | Cc | 1.0 | 4.569 | 11.4 | 10.348 | 90.0 | 102.74000 | 90.0 | 1.1131 | 1 |
| NIJHUJ01 | Fdd2 | 0.5 | 11.4 | 20.186 | 4.569 | 90.0 | 90.0 | 90.0 | 1.1132 | 1 |
| NIJHUJ02 | P21212 | 0.5 | 4.979 | 10.775 | 4.57640 | 90.0 | 90.0 | 90.0 | 1.1918 | 2 |
| NIJHUJ03 | Fdd2 | 0.5 | 11.3837 | 19.6293 | 4.56079 | 90.0 | 90.0 | 90.0 | 1.1484 | 1 |
| NIJHUJ04 | P21212 | 0.5 | 10.8522 | 4.91020 | 4.5766 | 90.0 | 90.0 | 90.0 | 1.1998 | 2 |
Table . Experimental information for CSD entries for Dimethylurea.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| NIJHUJ | Cc | 5.8 | None | 1997 | 10.1007/BF02576570 |
| NIJHUJ01 | Fdd2 | None | None | 2004 | 10.1107/S0108768104003878 |
| NIJHUJ02 | P21212 | 3.62 | at 150 K | 2009 | 10.1021/jp900141q |
| NIJHUJ03 | Fdd2 | 2.94 | at 180 K | 2013 | 10.1107/S0108768112049324 |
| NIJHUJ04 | P21212 | 2.88 | at 100 K | 2013 | 10.1107/S0108768112049324 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.