Table 1.
X—H bond lengths (Å) with uncertainties from kinematical refinements against simulated
kinematical data.
Anisotropic ADPs were applied to all atoms. In the last two rows, the mean error {ME = ∑[(X—Hrefinement) − (X—Hreference)]/N} and root-mean-square-deviation statistics (RMSD = {∑[(X—Hrefinement) − (X—Hreference)]2}1/2/N) are given. Reference values were obtained from neutron data at 15 K.
| Bond | Reference (15 K) | IAM | TAAM | Molecule-TAAM | Crystal-TAAM |
|---|---|---|---|---|---|
| N3—H3 | 1.0425 | 1.045 (4) | 1.043 (2) | 1.030 (3) | 1.0467 (17) |
| C5—H5 | 1.0812 | 1.101 (6) | 1.076 (2) | 1.084 (4) | 1.0727 (19) |
| C6—H6 | 1.0877 | 1.111 (5) | 1.080 (2) | 1.098 (4) | 1.0790 (18) |
| C7—H7a | 1.0826 | 1.102 (6) | 1.078 (2) | 1.092 (4) | 1.074 (2) |
| C7—H7b | 1.0878 | 1.113 (4) | 1.0915 (19) | 1.087 (3) | 1.0989 (16) |
| ME | NA | 0.018 | −0.003 | 0.002 | −0.002 |
| RMSD | NA | 0.020 | 0.005 | 0.008 | 0.009 |