Table 2. Intermolecular contacts and enrichment ratios (%) on the Hirshfeld surface by atom type.
The top part of the table gives the surface contribution SX of each chemical type X to the Hirshfeld surface. The next part shows the percentage contributions CXY of the actual contact types to the surface and the lower part of the table shows the EXY enrichment contact ratios. E XY ratios larger than unity are enriched contacts and those lower than unity are impoverished.
| Atom type | Ho | C | N | O | S | Hc | Ow |
|---|---|---|---|---|---|---|---|
| Surface | 7.70 | 23.26 | 3.69 | 2.77 | 14.46 | 43.96 | 4.17 |
| Contact | |||||||
| Ho | |||||||
| C | 9.40 | ||||||
| N | 3.20 | ||||||
| O | 0.00 | 3.00 | |||||
| S | 0.70 | 9.00 | 2.00 | ||||
| Hc | 8.40 | 15.00 | 2.40 | 3.00 | 17.60 | 18.70 | |
| OW | 3.50 | 0.00 | 0.00 | 0.00 | 0.00 | 4.10 | 0.00 |
| Enrichment | |||||||
| OW | 5.19 | ||||||
| N | 5.03 | ||||||
| S | 0.27 | 1.33 | 1.58 | ||||
| C | 0.00 | 1.85 | 0.00 | 2.08 | |||
| Hc | 1.19 | 0.76 | 0.72 | 0.98 | 1.35 | 1.00 | 1.14 |