Crystal and molecular structure of 4'-cyanophenyl-4-n-butoxybenzoate

The crystal and molecular structure of 4'-cyanophenyl-4-n-butoxybenzoate, which exhibits a monotropic nematic phase, has been determined using single crystal X-ray diffraction data. The crystals belong to the orthorhombic system, Peen, a = 35.872 (8) Angstrom, b = 11.331 (3) Angstrom, c = 7.773 (2) Angstrom, Z = 8. The structure has been solved by direct methods and refined to an R-value of 0.0502 with F-0 > 2 sigma (F-0). The molecular structure shows that the butoxy group is extended in the gauche-conformation. The long molecular axes are arranged parallel to [100] and lie in y approximate to 0.11, 0.39, 0.61 and 0.89. In addition to that, the molecules are arranged in layers which are perpendicular to the a-axis have a thickness of a/2(approximate to 18 Angstrom). Cyano-cyano contacts, N...N' approximate to 3.54 Angstrom, are found.