Table 4. Atomic Coordinates (Å) of 2ATFME Determined from the Global Minimum Ab Initio Structure, Least-Squares Fit Structure, and Kraitchman’s Equations.
| Ab initio 1a | least-squares fita | Kraitchmanb | ||
|---|---|---|---|---|
| C(1) | a | 0.413 | 0.40(1) | 0.392(4) |
| b | 0.513 | 0.516(6) | 0.510(3) | |
| c | –0.676 | –0.672(5) | 0.675(2) | |
| C(2) | a | 1.571 | 1.576(3) | 1.573(1) |
| b | –0.493 | –0.501(8) | 0.493(3) | |
| c | –0.759 | –0.753(4) | 0.756(2) | |
| C(3) | a | –0.814 | –0.815(2) | 0.806(2) |
| b | –0.089 | –0.091(3) | 0.04(3) | |
| c | –0.004 | –0.003(2) | 0.08i(2) | |
| N | a | 2.253 | 2.263(2) | 2.265(1) |
| b | –0.541 | 0.536(5) | 0.538(3) | |
| c | 0.539 | 0.537(1) | 0.536(3) |
a
With 1a as the starting structure.
b
Absolute values of coordinates determined.