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Static Disorder in Hexagonal Crystal Structures of C 60 at 100 K and 20 K
Author(s) -
Ramm M.,
Luger P.,
Zobel D.,
Duczek W.,
Boeyens J. C. A.
Publication year - 1996
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170310111
Subject(s) - hexagonal crystal system , molecule , crystallography , crystal structure , crystal (programming language) , group (periodic table) , fullerene , chemistry , space (punctuation) , materials science , physics , computer science , organic chemistry , programming language , operating system
C 60 · 2C 8 H 10 (100 K): hexagonal space group P6 3 , a = 23.694(4), c = 10.046(2) Å, V = 4884(2) Å 3 , D x = 1.903 g cm −3 , Z = 6, F (000) = 2856, γ(CuKa) = 1.54178 Å, μ = 0.84 mm −1 . C 60 · 2C 8 H 10 (20 K): hexagonal space group P6 3 , a = 23.67(1), c = 10.02(1) Å, V = 4862(6) Å 3 , D x = 1.912 g cm −3 , Z = 6, F (000) = 2856, γ(CuKa) = 1.54178 Å, μ = 0.84 mm −1 . The structures were determined by Patterson syntheses and rigid‐body refinements. The C 60 molecules show two orientations with one molecular centre in common. The solvent molecules are disordered too. Static disorder could not be overcome or influenced by cooling down. A coordination number of 10 was found for the fullerene molecules.