Table 3 Important bond length and bond angle values for A and B and the corresponding values obtained from the DFT calculations.
Bond length (Å) | Bond angle (°) | Bond length (Å) | Bond angle (°) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
X-ray | DFT | X-ray | DFT | X-ray | DFT | X-ray | DFT | ||||
A | B | ||||||||||
C9-O10 | 1.220 | 1.244 | C6-N11-C9 | 118.47 | 118.95 | C9-O10 | 1.232 | 1.244 | C6-N11-C9 | 118.04 | 118.94 |
C6-N11 | 1.479 | 1.492 | C6-N11-C12 | 120.70 | 123.59 | C6-N11 | 1.487 | 1.491 | C6-N11-C12 | 120.94 | 117.54 |
C9-N11 | 1.361 | 1.388 | N11-C9-C8 | 111.52 | 113.50 | C9-N11 | 1.362 | 1.387 | N11-C9-C8 | 111.75 | 112.97 |
C6-S7 | 1.847 | 1.949 | C6-S7-C8 | 91.96 | 90.65 | C6-S7 | 1.846 | 1.949 | C6-S7-C8 | 91.93 | 90.64 |
C8-S7 | 1.803 | 1.879 | N11-C9-O10 | 124.91 | 124.27 | C8-S7 | 1.802 | 1.879 | N11-C9-O10 | 125.15 | 124.31 |
