Molecular Structure and Packing in the Crystalline State of 4-n-Ethyl-4′-Cyanobiphenyl (2CB) by Single Crystal X-ray Diffractometry
作者:
Pranab Sarkar,
Parimal Sarkar,
Pradip Mandal,
T. Manisekaran,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 1998)
卷期:
Volume 325,
issue 1
页码: 91-97
ISSN:1058-725X
年代: 1998
DOI:10.1080/10587259808025386
出版商: Taylor & Francis Group
关键词: Liquid crystals;crystal structure;molecular geometry;packing effects
数据来源: Taylor
摘要:
Crystal and molecular structure of the compound 4-n-ethyl-4′-cyanobiphenyl (2CB), which exhibits nematic phase monotropically, is determined by direct methods from single crystal X-ray diffraction data. The crystal belongs to monoclinic system with space group P21, cell parameters beinga= 8.584(4),b= 5.865(3),c= 11.833(3) (Å) and β = 92.30(3)° with 2 molecules per unit cell. Refinement led toR= 0.079 withI> 2[sgrave](I). The molecules are in the most extended conformation. The phenyl rings are highly planar, the dihedral angle between them is 1.46°. Antiparallel pairs of 21symmetry related molecules are arranged in layers and the layers are stacked along [001]. The thickness of these layers is equal to the length of crystallographicc-axis. van der Waals' type of contact encompasses all the molecules within a layer. Molecular geometry and crystal packing are discussed in the context of geometry and packing of other knownnCB andnOCB structures.
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