Crystal structure of mesogenic material–4′-n-pentyl cyclohexyl-(4-n-pentyl cyclohexane)-1-carboxylate

Abstract

The compound C23O2H42 crystallizes in the triclinic space group P1 with a = 5.5478(2) angstrom, b = 9.7768(3) angstrom, c = 10.6846(2) angstrom, alpha = 96.428(3)degrees, beta = 94.161(4)degrees, tau = 103.807(3)degrees and one molecule per unit cell. D(calc) = 1.047 Mg . m-3. The structure was solved by direct methods (SOLVER-NRCVAX1) using 1611 observed reflections I > 2sigma(I)]. It was refined by block-diagonal and full-matrix least-squares method to a final R of 0.078. The molecule is almost stretched and linear. The angle between the mean planes of the cyclohexane rings is 3.87(2)degrees. The packing of the molecules exhibits a strong layering as required for a smectic liquid crystalline phase - the cyclohexane groups forming one line with the extended alkyl chains penetrating into the neighbouring layers

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