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 - Université de Lorraine Accéder directement au contenu
Article Dans Une Revue Acta Crystallographica Section C : Crystal Structure Communications [1968-2013] Année : 2013

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

Résumé

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.

Domaines

Cristallographie

Dates et versions

hal-01520885 , version 1 (11-05-2017)

Identifiants

Citer

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 [1968-2013], 2013, 69 (1), pp.56+. ⟨10.1107/S0108270112048196⟩. ⟨hal-01520885⟩
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