For model comparison, please type the code string - this will be formalised in future, but as for now only some of these models include additional crystallography-derived principal component analysis
Of course, the scsd algorithm doesn't necessarily need a comparative model, it will assist in the case of very distorted structures, however.
code string | compound | symmetry | CCDC refcode | link |
---|---|---|---|---|
anthracene | anthracene | D2h | ANTCEN16 | link |
azatriangulene | azatriangulene | D3h | link | |
bcp | bicyclo[1,1,1]pentane | D3h | BCP-diboronic acid | link |
benzoquinone | p-benzoquinone | D2h | BNZQUI04 | link |
betacarotene | beta-carotene | C2h | link | |
bodipy | 4,4'difluoro-3a,4a-diaza-4-bora-s-indacene | C2v | 4-ethynylphenyl-BODIPY | link |
carbamazepine | 5H-dibenzo[b,f]azepine-5-carboxamide (no amide) | C2v | link | |
chlorin | chlorin (C18N4) | C2v | IROGON | link |
corenothiophene | tetrathienyl[a,d,j,m]coronene | D2h | link | |
coronene | coronene | D6h | CORONE | link |
corrole | corrole | C2v | BEBLUR | link |
corrphycene | corrphycene | C2v | DEBPUY | link |
curcumin | (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione | C2v | link | |
dhbq | 2,5-dihydroxy-p-benzoquinone | D2h | DHXBZQ | link |
dpm | a,a'-dipyrromethene | C2v | RIHQII | link |
macac | metal bis(acetylacetonate) | D2h | ACACCU41 | link |
naphthalene | naphthalene | D2h | NAPHTA16 | link |
naphthalenediimide | Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | D2h | QEFBUY02 | link |
norcorrole | norcorrole | D2h | YAFSAC_m | link |
phthalocyanine | phthalocyanine | D4h | PHTHCY13 | link |
porphycene | porphycene | D2h | DOSCAQ | link |
porphyrin | porphyrin | D4h | CUTPOR02 | link |
ptpop | di(platinum)tetra(pyrophosphate) | D4h | link | |
pyrene | pyrene | D2h | PYRENE06 | link |
salen | bis(salicyl)ethylene-1,2-diamine | C2v | link | |
subporphyrin | subporphyrin | D3h | link | |
tcnq | a,a,a',a'-tetracyano-p-quinodimethane | D2h | QUQQID | link |
tetrabenzocoronene | tetrabenzo[a,d,j,m]coronene | D2h | KUKKIN | link |
texaphyrin | texaphyrin | C2v | link | |
tmbodipy | 1,3,5,7-tetramethylbodipy | C2v | link | |
triptycene | triptycene | D3h | TRIPCN07 | link |
ttf | tetrathiafulvalene | D2h | BDTOLE10 | link |
xanthene | xanthene | C2v | CONYAH | link |
contact me for any desired additional models, or implement them yourself using the tools available soon at kingsbury.id.au/data
Coming (mid-2021) : p-quinone, o-quinone, 2,5-dihydroxy-p-benzoquinone, naphthalenediimide, bedt-ttf, perylenediimide, pyrene