title: Attractive Dispersion Interactions Versus Steric Repulsion of tert-Butyl groups in the Crystal Packing of a D3h -Symmetric Tris(quinoxalinophenanthrophenazine).
abstract: The crystalline packing of a π-extended D3h -symmetric triptycene reveals a particular π stacking motif with an almost-eclipsed arrangement of adjacent π planes despite the steric repulsion of tert-butyl substituents. Four model compounds were analyzed by using single-crystal X-ray diffraction and theoretical calculations to study the influence of dispersion interactions of molecular parts and understand the relationship between the molecular structure and this unique packing motif.
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 273, 69120 Heidelberg (Germany).
authors.forename: Bernd
authors.initials: B
authors.lastname: Kohl
authors.affiliation: Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Ruprecht-Karls-Universität, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany).
authors.forename: Mercedes V
authors.initials: MV
authors.lastname: Bohnwagner
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 273, 69120 Heidelberg (Germany).
authors.forename: Frank
authors.initials: F
authors.lastname: Rominger
authors.affiliation: Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 273, 69120 Heidelberg (Germany).
authors.forename: Hubert
authors.initials: H
authors.lastname: Wadepohl
authors.affiliation: Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Ruprecht-Karls-Universität, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany).
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw
authors.affiliation: Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 273, 69120 Heidelberg (Germany). michael.mastalerz@oci.uni-heidelberg.de.
authors.forename: Michael
authors.initials: M
authors.lastname: Mastalerz
keywords: crystal engineering; density functional calculations; dispersion interactions; heteroacenes; triptycenes