Abstract:The asymmetric unit of the compound contains two independent conformers. Each conformer is stacked along the a axis to form columns through van der Waals interactions only.
“…Indeed experimental X-ray studies show that the α form has a slight disorder of 5% at 340 K whereas β does not. 67,68 In Fig. 5 for the structures at s = 0.2, a disorder of 4% on average is found in one bilayer whereas the other bilayer has 50% of both orientations.…”
Solid-to-solid polymorphic transitions are a common phenomenon in organic crystals. The different interactions that play a role in these transitions are however far from understood. In this computational study, we...
“…Indeed experimental X-ray studies show that the α form has a slight disorder of 5% at 340 K whereas β does not. 67,68 In Fig. 5 for the structures at s = 0.2, a disorder of 4% on average is found in one bilayer whereas the other bilayer has 50% of both orientations.…”
Solid-to-solid polymorphic transitions are a common phenomenon in organic crystals. The different interactions that play a role in these transitions are however far from understood. In this computational study, we...
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