Bulletin of the Chemical Society of Japan · 1987 · 22 citations · 8 references
Natural SciencesChemistryCrystal StructureStructural BiochemistryStructural BiologyCrystal ChemistryCrystallographyMolecular StructureStructure DeterminationX-ray CrystallographyX-ray DiffractionCrystal Structure RefinementR-valueStructure SolutionX-ray Crystallography-based Structure DeterminationX-ray Diffraction Analysis
Abstract The crystal structure of TTF·BTDA–TCNQ complex was determined by an X-ray diffraction method. The crystals are monoclinic, space group P21⁄n with a=9.660(1), b=7.231(1), c=14.628(2) Å, β=91.31(1)°, and Z=2. The structure was solved by the direct method and refined by the block-diagonal least-squares method to give an R value of 0.040 for non-zero 2620 reflections. The complex is nonionic and the molecules form equally spaced mixed stacks along the b axis. These stacks are connected by strong transverse interactions resulting in a three-dimensional structure. BTDA–TCNQ molecules make cavities by S–N≡C interactions in which TTF molecules are included. This complex is not a simple CT complex with mixed stacks but rather the one with some inclusion behavior.
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