title: Energetic analysis of the molecular packing of 5,5'-dibromo-2,2'-bis[4-(methylsulfanyl)phenyl]-4,4'-bipyridine: the role of π-π and halogen interactions.
abstract: The crystal packing of the title compound, C(24)H(18)Br(2)N(2)S(2), is rationalized using the PIXEL method, which allows a separation of the intermolecular interaction energy into Coulombic, polarization, dispersion and repulsion contributions. Infinite (101) molecular planes are formed through π-π stacking and other minor interactions, including a Br...S contact, with the σ 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 C-C bond.
authors.affiliation: Cristallographie, Résonance Magnétique et Modélisations (CRM2), UMR CNRS-UHP 7036, Institut Jean Barriol, Université de Lorraine, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy, France.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Abboud
authors.forename: Victor
authors.initials: V
authors.lastname: Mamane
authors.forename: Emmanuel
authors.initials: E
authors.lastname: Aubert