Table 1.
Crystal data and structure refinement details for carbene precursor 8, 9, and 10
| 5 | 9 | 10 | |
|---|---|---|---|
| Formula |
C28H36N4Br2O2 |
C28H32 F12N4P2 |
C28H32 F12N4P2 |
| Formula weight |
620.41 |
714.52 |
714.52 |
| Crystal system |
Monoclinic |
Monoclinic |
Monoclinic |
| Space group |
P-21/c |
P-21/c |
P-21/n |
| Unit cell dimensions |
|
|
|
| a (Å) |
10.3809(2) |
16.3719(4) |
12.0379(6) |
| b (Å) |
11.7017(3) |
10.0392(2) |
10.2165(5) |
| c (Å) |
11.3918(2) |
19.1499(4) |
12.7232(6) |
| α (o) |
90.00 |
90.00 |
90.00 |
| β (o) |
91.742(1) |
96.896(1) |
96.236(1) |
| γ (o) |
90.00 |
90.00 |
90.00 |
| V (Å3) |
1383.17(5) |
3124.72(12) |
1555.51(13) |
|
Z |
2 |
4 |
2 |
| Density (calcd) (gm/cm3) |
1.490 |
1.519 |
1.526 |
| Abs coeff (mm-1) |
2.962 |
0.238 |
0.239 |
| F(000) |
636 |
1464 |
732 |
| Crystal size (mm) |
0.13 x 0.26 x 0.35 |
0.23 x 0.27 x 0.39 |
0.10 x 0.22 x 0.27 |
| Temperature (K) |
100 |
100 |
100 |
| Radiation (Å) |
MoKa 0.71073 |
MoKa 0.71073 |
MoKa 0.71073 |
|
θ Min, max (o) |
2.5, 32.7 |
2.1, 31.9 |
2.6, 33.3 |
| Dataset |
−13: 15; -17: 17; -17: 17 |
−20: 24; -14: 14; -28: 28 |
−18: 18; -15: 15; -19: 19 |
| Tot.; Uniq. Data |
20647 |
41315 |
22401 |
| R (int) |
0.026 |
0.033 |
0.026 |
| Nref, Npar |
9569, 329 |
10750, 419 |
5971, 208 |
| R, wR2, S | 0.0334, 0.0630, 0.93 | 0.0522, 0.1531, 1.04 | 0.0370, 0.1134, 1.04 |