@article{article_420679, title={Co-crystal of carbazole-based thiourea derivative compound with acetic acid: Crystallography and Hirshfeld surface analysis}, journal={Sakarya University Journal of Science}, volume={23}, pages={368–381}, year={2019}, DOI={10.16984/saufenbilder.420679}, author={Gumus, İlkay}, keywords={Carbazole-based thiourea derivative,Cocrystal,Hirshfeld surface analyses,Crystal structure}, abstract={<p class="MsoNormal" style="margin-bottom:.0001pt;text-align:justify;line-height:normal;"> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">Co-crystal of the </span> <i> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">N </span> </i> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">, <i>N </i>´-(((3,6-dichloro-9 <i>H </i>-carbazole-1,8-diyl) <i>bis </i>(azanediyl)) <i>bis </i>(carbonothioyl)) <i>bis </i>(2,2-dimethylpropanamide)
as a carbazole-based thiourea derivative (CBT) </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">with acetic acid (AcOH) was
prepared and <span style="color:#FF0000;"> </span>its molecular structure examined using
the single crystal X-ray diffraction study and the Hirshfeld surface analysis.
This co-crystal was designed to explore the supramolecular synthons and
intermolecular interactions diversity between the components of co-crystal. The
analysis of the crystal structure and packing revealed that the CBT:AcOH co-crystal
are formed by a strong O–H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">⋯ </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">S and
C-H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">··· </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">O hydrogen bonding interactions between components of
co-crystal. In addition, its’ structure is further stabilized by strong C-H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">··· </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">π
stacking interactions and N-H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">···O and </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">N-H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">···S </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">homosynthons
between CBT molecules. The Hirshfeld surfaces and associated </span> <span style="font-size:10pt;font-family:Cambria, serif;background:#FFFFFF;" lang="tr" xml:lang="tr">two-dimensional </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr"> fingerprint plots of the
co-crystal were also analyzed to clarify the nature of the hydrogen bond
interactions and close intermolecular interactions in the crystal structure.
The Hirshfeld surfaces and the associated two-dimensional fingerprint plots
analysis revealed that the majority of close contacts forming supramolecular
structure were associated with relatively weak interactions such as H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">···H, C···H and N···H </span> <span style="font-size:10pt;font-family:Cambria, serif;" lang="tr" xml:lang="tr">. So, it can be said that these interactions play a major role
in molecular crystal packing. </span> </p>}, number={3}, publisher={Sakarya University}