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Synthesis, X-ray structure and Molecular Orbital study of a radical cation salt of a S-position isomer of an EDT-TTF derivative: C.l3where C = 6, 7-dimethylsulfanyl-2,3-(dithiabutane-1,4-diyl)tetrathiafulvalene

 

作者: SoazigLe Moustarder,   Piétrick Hudhomme,   Bertrand Illien,   Jean-françois Halet,   Alain Gorgues,   Amédée Riou,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 2000）
卷期: Volume 338, issue 1  

页码: 61-74

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008024420

 

出版商: Taylor & Francis Group

 

关键词: tetrathiafulvalene;radical cation salts;X-ray structure;molecular orbital calculations

 

数据来源: Taylor

 

摘要:

The X-ray crystalline structure at 293 K and 150 K of the radical cation salt (C10H10S8I3) obtained from a disulfide tetrathiafulvalene (TTF) derivative, is described. The title compound crystallizes in the P1space group with the lattice constants at 293 K: a = 9.7634(12) Å, b = 9.9311(13) Å, c = 12.780(2) Å, α = 72.94(1)°, β = 74.51(1)°, γ = 63.08(3)°, V = 1043.1(6) Å3, Z = 2. The structural study at low temperature indicates a similar crystal structure without any apparent symmetry and structural modifications.

 

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