title: Crystal-packing trends for a series of 6,9,12,15,18-pentaaryl-1-hydro[60]fullerenes.
abstract: The relationship between the size of the substituents of aryl groups in a series of fifteen 6,9,12,15,18-pentaaryl-1-hydro[60]fullerenes and the solid-state structures and packing motifs of these compounds has been analyzed. Pentaarylfullerenes have a characteristic "badminton shuttlecock" shape that causes several derivatives to crystallize into columnar stacks. However, many pentaarylfullerenes form non-stacked structures with, for example, dimeric, layered, diamondoid, or feather-in-cavity relationships between molecules. Computational modeling gave a qualitative estimate of the best shape match between the ball and socket surfaces of each pentaarylfullerene. The best match was for pentaarylfullerenes with large, spherically shaped para-substituents on the aryl groups. The series of pentaarylfullerenes was characterized by single-crystal X-ray diffraction. A total of 34 crystal structures were obtained as various solvates and were categorized by their packing motifs.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, CA 90095, USA.
authors.forename: Robert D
authors.initials: RD
authors.lastname: Kennedy
authors.forename: Merissa
authors.initials: M
authors.lastname: Halim
authors.forename: Saeed I
authors.initials: SI
authors.lastname: Khan
authors.forename: Benjamin J
authors.initials: BJ
authors.lastname: Schwartz
authors.forename: Sarah H
authors.initials: SH
authors.lastname: Tolbert
authors.forename: Yves
authors.initials: Y
authors.lastname: Rubin