title: Tb3N@C84: an improbable, egg-shaped endohedral fullerene that violates the isolated pentagon rule.
abstract: The structure of isomer 2 of Tb3N@C84 has been determined through single-crystal X-ray diffraction on Tb3N@C84.NiII(OEP).2(C6H6). The carbon cage has a distinct egg shape due to the presence of a single pair of fused pentagons at one apex of the molecule. Thus, although 24 IPR structures are available to the C84 cage, Nature utilizes one of the 51 568 isomeric structures that do not conform to the IPR for this unusual molecule. The Tb3N portion of isomer 2 of Tb3N@C84 is strictly planar. One Tb atom is nestled within the fold of the fused pentagons, while the other Tb atoms are disordered over four pairs of sites.
authors.affiliation: Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, California 95616, USA.
authors.forename: Christine M
authors.initials: CM
authors.lastname: Beavers
authors.forename: Tianming
authors.initials: T
authors.lastname: Zuo
authors.forename: James C
authors.initials: JC
authors.lastname: Duchamp
authors.forename: Kim
authors.initials: K
authors.lastname: Harich
authors.forename: Harry C
authors.initials: HC
authors.lastname: Dorn
authors.forename: Marilyn M
authors.initials: MM
authors.lastname: Olmstead
authors.forename: Alan L
authors.initials: AL
authors.lastname: Balch
mesh_terms: D002384:Catalysis; D002851:Chromatography, High Pressure Liquid; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D008958:Models, Molecular; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D013725:Terbium / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D013725:Terbium; D009584:Nitrogen