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

Abstract

Abstract The compound C23O2H42 crystallizes in the triclinic space group P1 with a = 5.5478(2) Å, b = 9.7768(3) Å, c = 10.6846(2) Å, α = 96.428(3)°, β = 94.161(4)°, τ = 103.807(3)° 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 > 2σ(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)°. 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.