(Last updated April 2026)
Figure . The molecular diagram of Alloxan.
| REFCODE | ALOXAN |
|---|---|
| Formula | C4 H2 N2 O4 |
| Common Name | Alloxan |
| IUPAC Systematic Name | Pyrimidine-2,4,5,6-tetraone |
| Other Names | |
| CSD Refcodes | ALOXAN11, ALOXAN14 |
| Search Identifier | A |
| Scientist | Tom Lewis |
| Date | 2005 |
| Publication | Lewis, T. C., Tocher, D. A., Price, S. L., Cryst. Growth Des., 5(3), 983-993 (2005) DOI: Open paper (10.1021/cg049661o) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (3.0) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\alloxan |
| Potential Description | DMA + adjusted FIT |
| Intramolecular Description | Ab initio MP2 |
Figure . Crystal energy landscape of Alloxan from previous work.
Table . Crystallographic information for CSD entries for Alloxan. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ALOXAN | P41212 | 0.5 | 5.886 | 5.886 | 14.1 | 90.0 | 90.0 | 90.0 | 1.9317 | Form I |
| ALOXAN11 | P41212 | 0.5 | 5.841 | 5.841 | 13.853 | 90.0 | 90.0 | 90.0 | 1.9966 | Form I |
| ALOXAN12 | P41212 | 0.5 | 5.85000 | 5.85000 | 13.913 | 90.0 | 90.0 | 90.0 | 1.9818 | Form I |
| ALOXAN14 | P212121 | 1.0 | 5.82141 | 5.85450 | 13.8525 | 90.0 | 90.0 | 90.0 | 1.9987 | Form II |
| ALOXAN15 | P41212 | 0.5 | 5.8059 | 5.8059 | 13.9050 | 90.0 | 90.0 | 90.0 | 2.0132 | Form I |
| ALOXAN16 | P41212 | 0.5 | 5.758 | 5.758 | 13.794 | 90.0 | 90.0 | 90.0 | 2.0633 | Form I |
| ALOXAN17 | P41212 | 0.5 | 5.7382 | 5.7382 | 13.747 | 90.0 | 90.0 | 90.0 | 2.0847 | Form I |
| ALOXAN18 | P41212 | 0.5 | 5.7051 | 5.7051 | 13.6603 | 90.0 | 90.0 | 90.0 | 2.1223 | Form I |
| ALOXAN19 | P41212 | 0.5 | 5.6753 | 5.6753 | 13.593 | 90.0 | 90.0 | 90.0 | 2.1553 | Form I |
| ALOXAN20 | P41212 | 0.5 | 5.6443 | 5.6443 | 13.507 | 90.0 | 90.0 | 90.0 | 2.1929 | Form I |
| ALOXAN21 | P41212 | 0.5 | 5.5997 | 5.5997 | 13.351 | 90.0 | 90.0 | 90.0 | 2.2540 | Form I |
| ALOXAN22 | P41212 | 0.5 | 5.56040 | 5.56040 | 13.2450 | 90.0 | 90.0 | 90.0 | 2.3043 | Form I |
| ALOXAN23 | P41212 | 0.5 | 5.5308 | 5.5308 | 13.126 | 90.0 | 90.0 | 90.0 | 2.3501 | Form I |
Table . Experimental information for CSD entries for Alloxan.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ALOXAN | P41212 | 9.200 | None | 1964 | 10.1107/S0365110X6400041X |
| ALOXAN11 | P41212 | 2.9 | at 42 K | 1985 | 10.1107/S0108768185001732 |
| ALOXAN12 | P41212 | 3.2 | at 123 K | 1985 | 10.1107/S0108768185001732 |
| ALOXAN14 | P212121 | 4.600 | at 2 K | 2008 | 10.1039/b716960d |
| ALOXAN15 | P41212 | 3.309 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN16 | P41212 | 3.226 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN17 | P41212 | 3.16 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN18 | P41212 | 2.543 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN19 | P41212 | 3.328 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN20 | P41212 | 2.625 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN21 | P41212 | 2.7 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN22 | P41212 | 2.413 | 293 K | 2020 | 10.1039/D0CC02418J |
| ALOXAN23 | P41212 | 2.498 | 293 K | 2020 | 10.1039/D0CC02418J |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.