Acta Crystallographica Section B

Structural Science

Volume 63, Part 4 (August 2007)


research papers



Acta Cryst. (2007). B63, 644-649    [ doi:10.1107/S0108768107018538 ]

Single-crystal-to-single-crystal E [rightwards arrow] Z isomerization of tiglic acid in a supramolecular framework

S.-L. Zheng, M. Messerschmidt and P. Coppens

Abstract: The single-crystal-to-single-crystal E [rightwards arrow] Z photoisomerization of tiglic acid (2,3-dimethylacrylic acid) occurs in the supramolecular crystals CECR-HTA·2MeOH·1.5H2O (1) (where HTA = tiglic acid, CECR = C-ethylcalix[4]resorcinarene) with the preservation of the crystal lattice, indicating the `scaffolding effect' of the molecular framework, which holds the crystal together notwithstanding the change in shape of the embedded guest molecules. A photostationary state is reached at a concentration of ca 30% of the Z isomers. A kinetic analysis shows the Z [rightwards arrow] E back-reaction to proceed with a larger rate constant than the E [rightwards arrow] Z isomerization.

Keywords: E [rightwards arrow] Z photoisomerizations; single-crystal-to-single-crystal transformation; host-guest systems; topotactic reactions.


hkldisplay filedownload file

Structure factor file (CIF format) (353.8 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MwOH-1.5H2O@2Ksup2.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@200k


hkldisplay filedownload file

Structure factor file (CIF format) (356.3 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MeOH-1.5H2O@90Ksup3.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@90k


hkldisplay filedownload file

Structure factor file (CIF format) (357.7 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MeOH.1.5H2O@90K-1h-exposuresup4.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@90k-1h-exposure


hkldisplay filedownload file

Structure factor file (CIF format) (359.2 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MeOH-1.5H2O@90K-3h-exposuresup5.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@90k-3h-exposure


hkldisplay filedownload file

Structure factor file (CIF format) (359.2 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MeOH-1.5H2O@90k-6h-exposuresup6.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@90k-6h-exposure


hkldisplay filedownload file

Structure factor file (CIF format) (366.9 kbytes)
[ doi:10.1107/S0108768107018538/bk5051CECR-HTA-2MeOH-1.5H2O@90k-12h-exposuresup7.hkl ]
Contains datablock CECR-HTA-2MeOH-1.5H2O@90k-12h-exposure


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