(Last updated June 2026)
Figure . The molecular diagram of Anthracene.
| REFCODE | ANTCEN |
|---|---|
| Formula | C14 H10 |
| Common Name | Anthracene |
| IUPAC Systematic Name | Anthracene |
| Other Names | |
| CSD Refcodes | ANTCEN; ANTCEN17; ANTCEN18 |
| Search Identifier | A |
| Scientist | Not sure |
| Date | pre-2010 |
| Publication | No publication planned. |
| Energy model | 1 |
| Study_ID | 0 |
| Programs | MOLPAK, DMAREL (4.1.1) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Anthracene |
| Potential Description | FIT + DMA(MP2 6-31G**) |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Anthracene from previous work.
Table . Crystallographic information for CSD entries for Anthracene. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ANTCEN | P21/a | 0.5 | 8.562 | 6.038 | 11.184 | 90.0 | 124.7 | 90.0 | 1.2452 | stable monoclinic polymorph |
| ANTCEN01 | P21/a | 0.5 | 8.443 | 6.002 | 11.124 | 90.0 | 125.6 | 90.0 | 1.2913 | stable monoclinic polymorph |
| ANTCEN02 | P21/a | 0.5 | 8.561 | 6.036 | 11.163 | 90.0 | 124.7 | 90.0 | 1.2481 | stable monoclinic polymorph |
| ANTCEN04 | P21/a | 0.5 | 8.561 | 6.036 | 11.163 | 90.0 | 124.7 | 90.0 | 1.2481 | stable monoclinic polymorph |
| ANTCEN07 | P1121/b | 0.5 | 11.174 | 8.554 | 6.016 | 90.0 | 90.0 | 124.60 | 1.2505 | stable monoclinic polymorph |
| ANTCEN08 | P1121/b | 0.5 | 11.092 | 8.407 | 6.006 | 90.0 | 90.0 | 125.31 | 1.2951 | stable monoclinic polymorph |
| ANTCEN09 | P21/a | 0.5 | 8.4144 | 5.9903 | 11.0953 | 90.0 | 125.293 | 90.0 | 1.2967 | stable monoclinic polymorph |
| ANTCEN10 | P21/a | 0.5 | 8.4414 | 5.9958 | 11.1123 | 90.0 | 125.175 | 90.0 | 1.2875 | stable monoclinic polymorph |
| ANTCEN11 | P21/a | 0.5 | 8.4673 | 5.99940 | 11.1244 | 90.0 | 125.056 | 90.0 | 1.2795 | stable monoclinic polymorph |
| ANTCEN12 | P21/a | 0.5 | 8.4959 | 6.0033 | 11.1407 | 90.0 | 124.907 | 90.0 | 1.2702 | stable monoclinic polymorph |
| ANTCEN13 | P21/a | 0.5 | 8.5254 | 6.0088 | 11.1548 | 90.0 | 124.757 | 90.0 | 1.2607 | stable monoclinic polymorph |
| ANTCEN14 | P21/a | 0.5 | 8.5526 | 6.0158 | 11.172 | 90.0 | 124.596 | 90.0 | 1.2509 | stable monoclinic polymorph |
| ANTCEN17 | P21/n | 1.0 | 8.553 | 6.021 | 22.333 | 90.0 | 124.54 | 90.0 | 2.4991 | metastable monoclinic polymorph |
| ANTCEN18 | P-1 | 0.0 | 8.342 | 5.89 | 11.282 | 123.34 | 96.7 | 85.91 | None | metastable triclinic polymorph |
| ANTCEN19 | P21/c | 0.5 | 9.4583 | 6.0100 | 8.5576 | 90.0 | 103.583 | 90.0 | 1.2518 | stable monoclinic polymorph |
| ANTCEN20 | P21/c | 0.5 | 9.2689 | 5.9954 | 8.4104 | 90.0 | 102.478 | 90.0 | 1.2971 | monoclinic polymorph |
| ANTCEN21 | P21/c | 0.5 | 9.2838 | 5.9992 | 8.4210 | 90.0 | 102.487 | 90.0 | 1.2926 | monoclinic polymorph |
| ANTCEN22 | P21/c | 0.5 | 9.2627 | 5.9923 | 8.4088 | 90.0 | 102.608 | 90.0 | 1.2995 | monoclinic polymorph |
| ANTCEN23 | P21/c | 0.5 | 9.2949 | 5.9651 | 8.4141 | 90.0 | 102.616 | 90.0 | 1.3001 | monoclinic polymorph |
| ANTCEN24 | P21/c | 0.5 | 9.3056 | 5.9879 | 8.4252 | 90.0 | 102.62 | 90.0 | 1.2920 | monoclinic polymorph |
| ANTCEN25 | P21/c | 0.5 | 9.2877 | 5.9902 | 8.4127 | 90.0 | 102.526 | 90.0 | 1.2954 | None |
| ANTCEN26 | P21/c | 0.5 | 9.452 | 6.0074 | 8.5421 | 90.0 | 103.512 | 90.0 | 1.2550 | None |
| ANTCEN27 | P21/c | 0.5 | 9.3003 | 5.9986 | 8.4345 | 90.0 | 102.604 | 90.0 | 1.2889 | None |
ANTCEN and ANTCEN17 overlay 20 molecules. ANTCEN18 has no coordinates.
Table . Experimental information for CSD entries for Anthracene.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ANTCEN | P21/a | 4.3 | None | 1964 | 10.1107/S0365110X64001281 |
| ANTCEN01 | P21/a | None | at 95 K | 1964 | 10.1107/S0365110X64001281 |
| ANTCEN02 | P21/a | 19.6 | None | 1950 | 10.1107/S0365110X50000641 |
| ANTCEN04 | P21/a | 10.9 | None | 1956 | 10.1107/S0365110X56002588 |
| ANTCEN07 | P1121/b | 7.100 | None | 1983 | None |
| ANTCEN08 | P1121/b | 6.100 | at 100 K | 1983 | None |
| ANTCEN09 | P21/a | 4.1 | at 94 K | 1990 | 10.1107/S0108768190008382 |
| ANTCEN10 | P21/a | 3.9 | at 140 K | 1990 | 10.1107/S0108768190008382 |
| ANTCEN11 | P21/a | 3.9 | at 181 K | 1990 | 10.1107/S0108768190008382 |
| ANTCEN12 | P21/a | 3.7 | at 220 K | 1990 | 10.1107/S0108768190008382 |
| ANTCEN13 | P21/a | 3.5 | at 259 K | 1990 | 10.1107/S0108768190008382 |
| ANTCEN14 | P21/a | 4.4 | None | 1990 | 10.1107/S0108768190008382 |
| ANTCEN17 | P21/n | 4.3 | at 293 K | 2002 | 10.1080/10587250210538 |
| ANTCEN18 | P-1 | None | None | 2002 | 10.1080/10587250210538 |
| ANTCEN19 | P21/c | 4.96 | 295 K | 2013 | None |
| ANTCEN20 | P21/c | 5.21 | 100 K | 2015 | 10.1021/acs.cgd.5b00685 |
| ANTCEN21 | P21/c | 4.82 | 100 K | 2015 | 10.1021/acs.cgd.5b00685 |
| ANTCEN22 | P21/c | 6.279 | 100 K | 2015 | 10.1021/acs.cgd.5b00685 |
| ANTCEN23 | P21/c | 3.769 | 90 K | 2017 | 10.1246/bcsj.20160337 |
| ANTCEN24 | P21/c | 4.569 | 150 K | 2021 | None |
| ANTCEN25 | P21/c | 5.24 | 100 K | 2020 | 10.1002/adma.201908028 |
| ANTCEN26 | P21/c | 8.42 | 293 K | 2020 | 10.1002/adma.201908028 |
| ANTCEN27 | P21/c | 3.65 | 123 K | 2022 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.