Table 3.
Crystal data and structure refinements for 1-(BPh4)2
| 1-(BPh4)2 | |
|---|---|
| Empirical formula | C62 H73 B2 CuN5 |
| Formular weight | 973.41 |
| Temperature (K) | 298(2) |
| Wavelength (Å) | 0.71073 |
| Crystal system, space group | Triclinic, P1̄ |
| a (Å) | 11.9513(17) |
| b (Å) | 12.3535(18) |
| c (Å) | 18.160(3) |
| α (°) | 90.838(3) |
| β (°) | 91.333(3) |
| γ (°) | 90.275(3) |
| Volume (Å3) | 2680.1(7) |
| Z | 2 |
| Calculated density (g cm−3) | 1.206 |
| Absorption coefficient (mm−1) | 0.451 |
| Reflections collected | 15 072 |
| Independent reflections [R(int)] | 10 297 [0.0367] |
| Refinement method | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 10297/0/638 |
| Goodness-of-fit on F2 | 0.735 |
| Final R indices [I > 2σ(I)] | R1 = 0.0440, wR2 = 0.0803 |
| Largest difference peak and hole (e Å−3) | 0.269 and −0.341 |