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Crystal, Molecular and Electronic Structure of the Electron Acceptor 2,5-difluoro-7,7,8,8-Tetracyano-p-quinodimethane, 2,5-TCNQF2

 

作者: F. Mitchell Wiygul,   JohnP. Ferraris,   ThomasJ. Emge,   ThomasJ. Kistenmacher,  

 

期刊: Molecular Crystals and Liquid Crystals  (Taylor Available online 1981)
卷期: Volume 78, issue 1  

页码: 279-293

 

ISSN:0026-8941

 

年代: 1981

 

DOI:10.1080/00268948108082165

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The crystal structure of the electron acceptor 2,5-difluoro-7,7,8,8-tetracyano-p-quinodimethane, 2,5-TCNQF2, has been determined by single-crystal X-ray diffraction methods. The layered crystal structure is dominated by the antiparallel coupling of cyano bond moments of symmetry-related molecules. The molecular and electronic structure (INDO approximation) of 2,5-TCNQF2 are extensively compared to that of its parent TCNQ and the perfluoro analog TCNQF4. Crystal data for 2,5-TCNQF2 are as follow: monoclinic, space group C2/m, a=10.208(4) Å, b=6.026(2) Å, c=8.836(3) Å,β=106.64(3)[ddot], V=520.8 Å3. The site symmetry (2/m;C2h) in the crystal is identical to that for the free 2,5-TCNQF2 molecule

 

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