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Energetic analysis of the molecular packing of 5,5-dibromo-2,2-bis[4-(methylsulfanyl)phenyl]-4,4-bipyridine: the role of and halogen interactions

Abstract : The crystal packing of the title compound, C24H18Br2N2S2, is rationalized using the PIXEL method, which allows a separation of the intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Infinite (01) molecular planes are formed through stacking and other minor interactions, including a Br...S contact, with the sigma hole of the Br atom pointing towards the S-atom lone pair. The title compound has crystallographically imposed twofold symmetry, with the twofold axis at the mid-point of the central CC bond.
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https://hal.univ-lorraine.fr/hal-01520885
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Submitted on : Thursday, May 11, 2017 - 10:55:51 AM
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Mohamed Abboud, Victor Mamane, Emmanuel Aubert. Energetic analysis of the molecular packing of 5,5-dibromo-2,2-bis[4-(methylsulfanyl)phenyl]-4,4-bipyridine: the role of and halogen interactions. Acta Crystallographica Section C: Crystal Structure Communications, International Union of Crystallography, 2013, 69 (1), pp.56+. ⟨10.1107/S0108270112048196⟩. ⟨hal-01520885⟩

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