Fig. 3: High-pressure XRD measurements and Hirshfeld surface analysis. | Nature Communications

Fig. 3: High-pressure XRD measurements and Hirshfeld surface analysis.

From: Room-temperature phosphorescence and anomalous piezochromism in molecular crystals enabled by iodine atomic orbital sharing

Fig. 3

a High-pressure XRD patterns of 1,4-DITFB crystals up to 20.18 GPa (λ = 0.7093 Å). b Plotted curves for the unit cell volume of 1,4-DITFB crystals as a function of pressure. Inset shows the compression rate of lattice constants as pressure increases, which is given by the monoclinic P21/c structure. The XRD patterns are analyzed by JADE. c The sketch map for molecular packing of the 1,4-DITFB crystals viewed along the a-axis. The distances and angles between the neighboring I···I, I···F, and F···F atoms (indicated by dashed lines) are obtained from the optimized structure at ambient conditions and measured by VESTA. d The Hirshfeld surface analysis of the 1,4-DITFB crystals at 1.02 GPa and 4.25 GPa.

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