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Crystal structure of a polar nematogen 4‐( trans‐ 4‐undecylcyclohexyl) isothiocyanatobenzene
Author(s) -
Biswas S.,
Haldar S.,
Mandal P. K.,
Goubitz K.,
Schenk H.,
Dabrowski R.
Publication year - 2007
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.200710921
Subject(s) - monoclinic crystal system , crystallography , chemistry , van der waals force , molecule , liquid crystal , alkyl , crystal structure , ring (chemistry) , benzene , stereochemistry , crystal (programming language) , materials science , organic chemistry , optoelectronics , computer science , programming language
Crystal and molecular structures of a nematogenic compound 4‐( trans‐ 4‐undecylcyclohexyl) isothiocyanatobenzene (11CHBT) have been determined by direct methods using single crystal X‐ray diffraction data. The compound (C 24 H 37 N 1 S 1 ) crystallizes in the monoclinic system with the space group P2 1 /c and Z = 4. The unit cell parameters are a = 5.5539(11) Å, b = 8.1341(10) Å, c = 51.494(5) Å, and (= 91.127(14) 0 . The structure was refined to R w = 0.051. The molecule is found to be slightly bow‐shaped though the alkyl chain is in all‐ trans conformation. The phenyl ring and the alkyl chain are planar and the cyclohexyl group is in chair conformation. The isothiocyanato groups are almost linear. Parallel imbricated mode of packing of the molecules is found in the crystalline state which is precursor to the nematic phase structure. There are many van der Waals' interactions particularly in the isothiocyanato benzene part of the molecule. Of the various associated pairs of molecules the one having anti‐parallel configuration with overlaps in the isothiocyanato phenyl group probably exists in both the crystalline and the nematic phases. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)