(Last updated March 2026)
Figure . The molecular diagram of 2,9-diiodoanthanthrone.
| REFCODE | XATMIP |
|---|---|
| Formula | C22 H8 O2 I2 |
| Common Name | 2,9-di-iodo-anthathrone |
| IUPAC Systematic Name | 4,10-diiododibenzo[def.mno]chrysene-6,12-dione |
| Other Names | |
| CSD Refcodes | XATMIP |
| Search Identifier | A |
| Scientist | Sally Price |
| Date | 2005 |
| Publication | Day GM et al, Acta Cryst. B 2005, 61 (5), 511-527 DOI: Open paper (10.1107/S0108768105016563) |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (3.11) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\2,9-diiodoanthanthrone |
| Potential Description | DMA FIT+Halgren mmff I potential |
| Intramolecular Description | SCF 6-311G** |
Figure . Crystal energy landscape of 2,9-diiodoanthanthrone from previous work.
Table . Crystallographic information for CSD entries for 2,9-diiodoanthanthrone. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XATMIP | P21/c | 0.5 | 4.202 | 20.956 | 9.276 | 90.0 | 100.63 | 90.0 | 2.3088 | None |
| XATMIP01 | P21/c | 0.5 | 4.202 | 20.956 | 9.276 | 90.0 | 100.63 | 90.0 | 2.3088 | None |
Table . Experimental information for CSD entries for 2,9-diiodoanthanthrone.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XATMIP | P21/c | 3.550 | at 293 K | 2005 | 10.1107/S0108768105016563 |
| XATMIP01 | P21/c | 4.17 | at 293 K | 2010 | 10.1107/S0108768110028247 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.
The search uploaded to the database only contains 35 structures, yet the experimental structure was found about 40th in the search. Two structures, XATMIP_opt_aa1 and XATMIP_opt_dc25, overlay a sheet with the experimental structure.