Crystal and Molecular Structure of 4′-Cyanophenyl-4-n-Butoxybenzoate
作者:
I.H. Ibrahim,
H. Paulus,
M. Mokhles,
W. Haase,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 1995)
卷期:
Volume 258,
issue 1
页码: 185-190
ISSN:1058-725X
年代: 1995
DOI:10.1080/10587259508034558
出版商: Taylor & Francis Group
关键词: Liquid crystal;crystal structure;molecular structure
数据来源: Taylor
摘要:
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, Pccn, a = 35.872(8) Å, b = 11.331 (3) Å, c = 7.773 (2) Å, Z = 8. The structure has been solved by direct methods and refined to an R-value of 0.0502 with Fo> 2σ (Fo). 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 ≈ 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 (≈ 18 Å). Cyano-cyano contacts, N… N′ ≈ 3.54 Å, are found.
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