Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.258, 61-71, 1995
Crystal and Molecular-Structure of the Laterally Branched Nematogenic Compound 2-N-Nonyl-1,4-Phenylene bis(4-N-Octyloxybenzoate)
The crystal and molecular structure of the nematogenic compound 2-n-nonyl-1,4-phenylene bis(4-noctyloxybenzoate) (NPOB) has been determined at - 100 degrees C and at room temperature by X-ray analysis. NPOB crystallizes in space group P (1) over bar with two molecules in a unit cell of dimensions (values of the room temperature investigation are given in brackets) a = 9.878(2) [10.165(4)], b = 12.700(3) [12.863(5)], c = 17.830(4) [17.940(6)] Angstrom, alpha = 71.83(2) [69.65(2)], beta = 84.58(2) [85.23(2)], gamma = 76.11(2) [75.43(2)]degrees. The structure was solved by direct methods and refined to an R value of 0.056 [0.1O8]. The most striking features of the molecular structure are the all-trans-conformation of the laterally branched nonyl group and the nearly parallel alignment of all three alkyl substituents. The crystal structure is characterized by a parallel arrangement and an interlocked packing of the molecules.