Abstract
High-resolution diffraction data have been used for modeling the electron density distribution in the crystal structure of 4-[[4-(methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline. The results confirm the presence of intermolecular, electron pairs−σ-holes S···S bonding. The calculated minimum energy distance is 3.33–3.34 A and agrees very well with the separation of 3.3300(11) A, observed in the crystal structure. A large spectrum of weak interactions, including C–H···O, C–H···S, and π···π has been analyzed by means of electron density distribution details and Atoms-In-Molecules approach. There is apparently a good agreement between the results obtained with the multipolar Hansen-Coppens model and theoretical study. At the same time, comparison with the results of the best independent atom model has revealed its deficiencies.
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