Table 3. Selected Bond Distances (Å) and Angles (deg) for (BOX)Pd(Me)Cl (3a, 3c), Cationic [(BOX)PdMe(2,6-Me2C5H3N)]+PF6– (4a), and Neutral (BOX)PdMe(2,6-Me2C5H3N) (5b).
| Pd complex |
||||
|---|---|---|---|---|
| 3a | 3c | 4a | 5b | |
| Selected Bond Distances (Å) | ||||
| C(2)–C(3) | 1.517(15) | 1.485(7) | 1.500(4), C(1)–C(2) | 1.402(5), C(1)–C(2) |
| C(2)–C(6) | 1.508(17) | 1.502(6) | 1.522(4), C(1)–C(5) | 1.392(5), C(1)–C(5) |
| N(1)–C(3) | 1.292(14) | 1.270(7) | 1.271(4), N(1)–C(2) | 1.316(5), N(1)–C(2) |
| N(2)–C(6) | 1.297(14) | 1.274(7) | 1.283(4), N(2)–C(5) | 1.316(5), N(2)–C(5) |
| Pd(1)–N(1) | 2.110(9) | 2.114(4) | 2.134(3) | 2.108(3) |
| Pd(1)–N(2) | 2.090(10) | 2.070(4) | 2.060(3) | 2.036(3) |
| Pd(1)–X | 2.236(5) | 2.301(2) | 2.043(3) | 2.063(3) |
| X = Cl(1) or N(3) | Pd(1)–Cl(1) | Pd(1)–Cl(1) | Pd(1)–N(3) | Pd(1)–N(3) |
| Pd(1)–C(1) | 2.13(2) | 2.018(9) | 2.032(3), Pd(1)–C(26) | 2.037(4), Pd(1)–C(24) |
| Selected Bond Angles (deg) | ||||
| C(3)–C(2)–C(6) | 108.6(9) | 115.7(5) | 114.7(3) | 122.5(3) |
| C(2)–C(1)–C(5) | C(2)–C(1)–C(5) | |||
| N(1)–C(3)–C(2) | 126.0(10) | 128.2(5) | 129.6(3) | 128.1(3) |
| N(1)–C(2)–C(1) | N(1)–C(2)–C(1) | |||
| N(2)–C(6)–C(2) | 126.2(10) | 128.0(4) | 132.1(3) | 130.3(3) |
| N(2)−C(5)−C(1) | N(2)−C(5)−C(1) | |||
| N(1)–Pd(1)–N(2) | 86.9(4) | 87.48(16) | 87.81(9) | 90.06(12) |
| X–Pd(1)–C(1) | 92.2(6) | 86.5(3) | 86.28(11) | 88.18(14) |
| X = Cl(1) or N(3) | Cl(1)–Pd(1)–C(1) | Cl(1)–Pd(1)–C(1) | N(3)–Pd(1)–C(26) | N(3)–Pd(1)–C(24) |
| N(1)–Pd(1)–X | 91.9(3) | 91.66(13) | 91.95(9) | 90.89(12) |
| X = Cl(1) or N(3) | N(1)–Pd(1)–Cl(1) | N(1)–Pd(1)–Cl(1) | N(1)–Pd(1)–N(3) | N(1)–Pd(1)– N(3) |
| N(2)–Pd(1)–C(1) | 89.1(6) | 94.4(3) | 93.88(12) | 90.89(14) |
| N(2)–Pd(1)–C(26) | N(2)–Pd(1)–C(24) | |||
| Dihedral Angles (deg) | ||||
| Ph1–N2PdCX | 89.308a | 82.621 | 77.612 | 82.004 |
| (X = Cl or N) | Ph1–N2PdCCl | Ph1–N2PdCCl | Ph1–N2PdCN | Ph1–N2PdCN |
| Ph2–N2PdCX | 91.958a | 81.874 | 90.714 | 96.131 |
| (X = Cl or N) | Ph2–N2PdCCl | Ph2–N2PdCCl | Ph2–N2PdCN | Ph2–N2PdCN |
a
Mean values of two structures.