Low Temperature Structure and Supramolecular Interactions of the C60−Cubane Cocrystal

The rotor−stator phase of the fullerene−cubane cocrystal, C60·C8H8, has an orientational ordering phase transition at around 140 K. On the basis of a simulated annealing analysis of the powder X-ray diffraction data, we determined the previously unknown crystal structure of the orthorhombic oriented...

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Veröffentlicht in:	Crystal growth & design 2011-03, Vol.11 (3), p.865-874
Hauptverfasser:	Bortel, Gábor, Pekker, Sándor, Kováts, Éva
Format:	Artikel
Sprache:	eng ; jpn
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Crystalline state (including molecular motions in solids) Equations of state, phase equilibria, and phase transitions Exact sciences and technology Fullerenes and related materials diamonds, graphite General studies of phase transitions Materials science Order-disorder and statistical mechanics of model systems Organic compounds Physics Specific materials Structure of solids and liquids crystallography Structure of specific crystalline solids Theory of crystal structure, crystal symmetry calculations and modeling
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container_title	Crystal growth & design
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creator	Bortel, Gábor Pekker, Sándor Kováts, Éva
description	The rotor−stator phase of the fullerene−cubane cocrystal, C60·C8H8, has an orientational ordering phase transition at around 140 K. On the basis of a simulated annealing analysis of the powder X-ray diffraction data, we determined the previously unknown crystal structure of the orthorhombic oriented phase: the space group is Pnma, the positions and the orientations of the constituent molecules significantly changed relative to the rock salt structure of the ambient temperature phase. The experimental structure is confirmed by cohesive energy calculations based on a pair potential method. Related structures, allowed by symmetry considerations, can be excluded by both the experiments and the calculations. The stability of the oriented phase is predominantly controlled by the nearest neighbor fullerene−fullerene and fullerene−cubane interactions.
doi_str_mv	10.1021/cg101522t
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On the basis of a simulated annealing analysis of the powder X-ray diffraction data, we determined the previously unknown crystal structure of the orthorhombic oriented phase: the space group is Pnma, the positions and the orientations of the constituent molecules significantly changed relative to the rock salt structure of the ambient temperature phase. The experimental structure is confirmed by cohesive energy calculations based on a pair potential method. Related structures, allowed by symmetry considerations, can be excluded by both the experiments and the calculations. 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Growth Des</addtitle><description>The rotor−stator phase of the fullerene−cubane cocrystal, C60·C8H8, has an orientational ordering phase transition at around 140 K. On the basis of a simulated annealing analysis of the powder X-ray diffraction data, we determined the previously unknown crystal structure of the orthorhombic oriented phase: the space group is Pnma, the positions and the orientations of the constituent molecules significantly changed relative to the rock salt structure of the ambient temperature phase. The experimental structure is confirmed by cohesive energy calculations based on a pair potential method. Related structures, allowed by symmetry considerations, can be excluded by both the experiments and the calculations. 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subjects	Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Crystalline state (including molecular motions in solids) Equations of state, phase equilibria, and phase transitions Exact sciences and technology Fullerenes and related materials diamonds, graphite General studies of phase transitions Materials science Order-disorder and statistical mechanics of model systems Organic compounds Physics Specific materials Structure of solids and liquids crystallography Structure of specific crystalline solids Theory of crystal structure, crystal symmetry calculations and modeling
title	Low Temperature Structure and Supramolecular Interactions of the C60−Cubane Cocrystal
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