Table 2. Quantitative Evaluations of the Similarity and Dissimilarity of Reported Structures of DBT, DBF, FLU, and CBZ.
| pair | CSD refcodes | Πa | common molecules (in clusters of 30)b | RMSD30 (Å)b |
|---|---|---|---|---|
| DBT/DBF | DBZTHP01/DBZFUR02 | 0.0296 | 8 | 2.363 |
| DBT/FLU | DBZTHP01/FLUREN02 | 0.0416 | 8 | 2.541 |
| DBT/CBZ | DBZTHP01/CRBZOL11 | 0.0274 | 8 | 2.218 |
| DBF/FLU | DBZFUR02/FLUREN02 | 0.0116 | 30 | 0.476 |
| DBF/CBZ | DBZFUR02/CRBZOL11 | 0.0021 | 30 | 0.123 |
| FLU/CBZ | FLUREN02/CRBZOL11 | 0.0138 | 30 | 0.387 |
a
Unit-cell similarity index.53
b
Assessed using the Crystal Structure Similarity tool in the program Mercury.