Table 7. Geometry of hydrogen bonds (Å, °) derived from the 12 K neutron experiment (first row), compared with the 12 K HAR refinement results at the BLYP/cc-pVTZ level of theory (second row).
For D—H distances see Table 5 ▶.
| Bond | H⋯A | D⋯A | D—H⋯A | Symmetry codes |
|---|---|---|---|---|
| N1—H1N1⋯O1 | 1.869 (5) | 2.876 (2) | 167.8 (4) |
|
| 1.874 (6) | 2.8746 (3) | 169.5 (5) | ||
| N2—H1N2⋯O2 | 1.712 (5) | 2.747 (3) | 170.8 (4) |
|
| 1.718 (6) | 2.7490 (3) | 171.1 (6) | ||
| N2—H2N2⋯O1 | 1.686 (5) | 2.716 (2) | 167.6 (4) |
|
| 1.690 (6) | 2.7166 (3) | 167.8 (5) | ||
| N2—H3N2⋯O2 | 1.728 (5) | 2.723 (2) | 157.6 (4) |
|
| 1.747 (6) | 2.7249 (3) | 157.8 (6) | ||
| C3—H3C⋯O3 | 2.406 (5) | 3.465 (3) | 166.1 (5) |
|
| 2.401 (6) | 3.4623 (3) | 167.7 (5) | ||
| C5—H5B⋯O3 | 2.475 (5) | 3.555 (3) | 166.3 (4) |
|
| 2.494 (5) | 3.5557 (4) | 166.3 (5) |