title: Experimental electron density of sumanene, a bowl-shaped fullerene fragment; comparison with the related corannulene hydrocarbon.
abstract: The experimental electron density of sumanene, C(21)H(12), was extracted from a high resolution X-ray data set measured at 100 K and topologically analyzed. In addition to bond topological and atomic properties, information about the density distribution between adjacent molecules, which show close C···C approaches of ~3.4 Å within the columnar π-stacks in the crystal lattice, are discussed. A comparison is made with the electron density of the related corannulene molecule based also on the analysis of Electron Localizability Indicator (ELI-D) calculations.
authors.affiliation: Freie Universität Berlin, Institut für Chemie und Biochemie-Anorganische Chemie, Fabeckstr. 34-36 und Fabeckstr. 36a, 14195 Berlin, Germany. lentz@chemie.fu-berlin.de
authors.forename: Stefan
authors.initials: S
authors.lastname: Mebs
authors.forename: Manuela
authors.initials: M
authors.lastname: Weber
authors.forename: Peter
authors.initials: P
authors.lastname: Luger
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Schmidt
authors.forename: Hidehiro
authors.initials: H
authors.lastname: Sakurai
authors.forename: Shuhei
authors.initials: S
authors.lastname: Higashibayashi
authors.forename: Satoru
authors.initials: S
authors.lastname: Onogi
authors.forename: Dieter
authors.initials: D
authors.lastname: Lentz