Hydrogen bond distances (Å) for the short strong H-bonds of 1 obtained from neutron diffraction data.
| T (K) | d(O1⋯H1O) (Å) | d(H1O⋯O5) (Å) | D(O1⋯O5) (Å) |
|---|---|---|---|
| 240 | 1.203(7) | 1.206(7) | 2.407(4) |
| 120a | 1.216(7) | 1.213(7) | 2.427(4) |
| 1.221(7) | 1.198(7) | 2.416(4) | |
| 95b | 1.222(6) | 1.200(6) | 2.420(4) |
| 50a | 1.213(8) | 1.209(8) | 2.420(5) |
| 1.227(8) | 1.191(8) | 2.414(5) | |
| 50b | 1.237(7) | 1.184(7) | 2.419(4) |
a
The O1⋯H1O⋯O5 interaction is split into two: O1A⋯H1OB⋯O5B (top line) and O1B⋯H1OA⋯O5A (bottom line) due to symmetry breaking.
b
Temperature was held at 95 K for 4 h prior to data collection.