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Figure 4
Lattice and free energy difference of the experimental structures with respect to the most stable polymorph of molecule XXXI (top), XXXII (middle) and XXXIII (bottom). The energy range between the global minimum (black filled circle) and the 100th-ranked structure (open circle) is shown to highlight the position of the experimental structures within the CSP set. If a subset of less than 100 structures was used in the energy calculation, the filled circle is used instead of an open circle. As the initial set of structures of compounds XXXII and XXXIII includes 500 structures, the experimental one can lie outside of the 1st–100th range. Groups are organized as in Table 2 ![]() |
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