Static Disorder in Hexagonal Crystal Structures of C60 at 100 K and 20 K

Abstract

AbstractC60 · 2C8H10 (100 K): hexagonal space group P63, a = 23.694(4), c = 10.046(2) Å, V = 4884(2) Å3, Dx = 1.903 g cm−3, Z = 6, F(000) = 2856, γ(CuKa) = 1.54178 Å, μ = 0.84 mm−1. C60 · 2C8H10 (20 K): hexagonal space group P63, a = 23.67(1), c = 10.02(1) Å, V = 4862(6) Å3, Dx = 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 C60 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.