Figure 3
Rietveld refinement of the neutron diffraction patterns of C4D4S at (a) 155 K and (b) 1.5 K (experimental data: open circles, calculated profile: continuous line, allowed Bragg reflections: vertical marks; the difference between the experimental and calculated profiles is displayed at the bottom of each graph). Insets: corresponding thiophene C4D4S unit showing the displacement ellipsoids, calculated from the TLS matrix coefficients, at 50% probability. |