Table 1.
Hirshfeld contact surfaces and derived “random contacts” and “enrichment ratios” for the crystal structures of 1–4.
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| H | C | N | O | H | C | N | O | H | C | N | O | Br | H | C | N | O | |
| Contacts (C, %) 1 | |||||||||||||||||
| H | 48.3 | – | – | – | 45.5 | – | – | – | 35.4 | – | – | – | – | 30.0 | – | – | – |
| C | 22.6 | 0.0 | – | – | 20.9 | 0.6 | – | – | 13.7 | 4.1 | – | – | – | 11.5 | 4.9 | – | – |
| N | 2.4 | 0.0 | 0.0 | – | 2.4 | 0.0 | 0.0 | – | 1.9 | 0.4 | 0.0 | – | – | 3.3 | 0.6 | 0.0 | – |
| O | 24.9 | 1.2 | 0.0 | 0.6 | 30.1 | 0.3 | 0.0 | 0.3 | 23.4 | 1.6 | 0.5 | 0.2 | – | 44.1 | 1.8 | 1.7 | 2.1 |
| Br | – | – | – | – | – | – | – | – | 17.4 | 0.5 | 0.0 | 0.0 | 0.9 | – | – | – | – |
| Surface (S, %) | |||||||||||||||||
| 73.3 | 11.9 | 1.2 | 13.7 | 72.2 | 11.2 | 1.2 | 15.5 | 63.6 | 12.2 | 1.4 | 13.0 | 9.9 | 59.5 | 11.9 | 2.8 | 25.9 | |
| Random contacts (R, %) | |||||||||||||||||
| H | 53.7 | – | – | – | 52.1 | – | – | – | 40.4 | – | – | – | – | 35.4 | – | – | – |
| C | 17.4 | 1.4 | – | – | 16.2 | 1.3 | – | – | 15.5 | 1.5 | – | – | – | 14.2 | 1.4 | – | – |
| N | 1.8 | 0.0 | 0.0 | – | 1.7 | 0.0 | 0.0 | – | 1.8 | 0.3 | 0.0 | – | – | 3.3 | 0.0 | 0.1 | – |
| O | 20.1 | 3.3 | 0.3 | 1.9 | 22.4 | 3.5 | 0.4 | 2.4 | 16.5 | 3.2 | 0.4 | 1.7 | – | 30.8 | 6.2 | 1.5 | 6.7 |
| Br | – | – | – | – | – | – | – | – | 12.6 | 2.4 | 0.3 | 2.6 | 1.0 | – | – | – | – |
| Enrichment (E) 2 | |||||||||||||||||
| H | 0.90 | – | – | – | 0.87 | – | – | – | 0.88 | – | – | – | – | 0.85 | – | – | – |
| C | 1.30 | 0.0 | – | – | 1.29 | 0.46 | – | – | 0.88 | 2.73 | – | – | – | 0.81 | 3.50 | – | – |
| N | 1.33 | – | – | – | 1.41 | – | – | – | 1.06 | – | – | – | – | 1.00 | – | – | – |
| O | 1.24 | 0.36 | – | 0.32 | 1.34 | 0.09 | – | 0.13 | 1.42 | 0.50 | – | 0.12 | – | 1.43 | 0.29 | 1.13 | 0.31 |
| Br | – | – | – | – | – | – | – | – | 1.38 | 0.21 | – | 0.0 | 0.90 | – | – | – | – |