Table 3. Important bond parameters (Å, °) in compounds 3a, 4 and 6.
CT is the centroid of a Cp ring, the subscript ‘sub’ refers to the substituted Cp ring, the subscript ‘C5H5’ refers to the unsubstituted Cp ring, Ci is an arene ipso-C atom and Co is an arene ortho-C atom.
| Distances/angles | 3a (molecule A) | 3a (molecule B) | 4 (molecule A) | 4 (molecule B) | 6 |
|---|---|---|---|---|---|
| Fe—CTsub | 1.629 (2) | 1.623 (2) | 1.621 (3) | 1.622 (3) | 1.6196 (8) |
| Fe—CTC5H5 | 1.653 (2) | 1.661 (3) | 1.664 (4) | 1.660 (4) | 1.6668 (11) |
| Csub—CTsub—CTC5H5—CC5H5 | 2.5 | 0.88 | 20.9 | 8.6 | 18.4 |
| Csub—S | 1.779 (4) | 1.788 (4) | 1.791 (7) | 1.784 (8) | 1.756 (2) |
| 1.773 (4) | 1.776 (4) | 1.786 (7) | 1.795 (8) | 1.753 (2) | |
| 1.791 (4) | 1.791 (4) | 1.793 (7) | 1.801 (8) | 1.754 (2) | |
| 1.786 (8) | 1.801 (8) | 1.756 (2) | |||
| S—O | 1.486 (3) | 1.492 (3) | 1.486 (6) | 1.488 (6) | |
| 1.496 (3) | 1.495 (3) | 1.480 (6) | 1.490 (6) | ||
| 1.494 (3) | 1.486 (3) | 1.485 (6) | 1.480 (6) | ||
| 1.490 (6) | 1.490 (7) | ||||
| Fe⋯O | 3.856 (3) | 3.850 (3) | 4.518 (6) | 4.455 (6) | |
| 3.800 (3) | 3.698 (3) | 3.550 (5) | 3.643 (6) | ||
| 3.613 (2) | 3.593 (3) | 3.671 (6) | 3.665 (6) | ||
| 3.480 (6) | 3.470 (7) | ||||
| Fe⋯S | 3.370 (1) | 3.319 (1) | 3.407 (2) | 3.302 (2) | 3.3339 (6) |
| 3.386 (1) | 3.441 (1) | 3.305 (2) | 3.404 (2) | 3.3336 (6) | |
| 3.337 (1) | 3.324 (1) | 3.400 (2) | 3.341 (2) | 3.2381 (5) | |
| 3.356 (2) | 3.340 (2) | 3.3717 (6) | |||
| Csub—S—O | 107.9 (2) | 103.6 (2) | 107.4 (3) | 104.8 (3) | , |
| 105.9 (2) | 105.9 (2) | 108.8 (3) | 108.2 (3) | ||
| 103.0 (2) | 108.5 (2) | 107.6 (3) | 108.8 (4) | ||
| 104.7 (3) | 107.2 (4) | ||||
| CTC5H5—CTsub—S—O | 84.5 | 72.1 | 34.9 | 42.7 | |
| 69.2 | 67.2 | 44.0 | 44.3 | ||
| 49.8 | 49.0 | 46.8 | 51.6 | ||
| 156.4 | 152.1 | ||||
| O—S—Ci—Co | 3.1 (5) | 34.8 (5) | 12.2 (7) | 31.8 (7) | |
| 74.0 (4) | 66.5 (3) | 12.0 (7) | 1.5 (7) | ||
| 40.7 (4) | 5.4 (4) | 2.5 (7) | 8.0 (7) | ||
| 35.1 (9) | 22.8 (8) | ||||
| O—S—Csub—C | 36.4 (4) | 14.2 (4) | 53.6 (8) | 67.3 (7) | |
| 20.9 (4) | 25.8 (4) | 47.5 (7) | 35.9 (8) | ||
| 4.4 (4) | 37.2 (4) | 36.7 (7) | 44.7 (8) | ||
| 70.7 (7) | 41.4 (8) | ||||
| Csub—S—Ci—Co | 65.1 (4) | 71.6 (4) | 66.0 (7) | 53.8 (8) | 8.1 (2) |
| 1.3 (5) | 5.0 (4) | 61.3 (6) | 64.3 (7) | 15.8 (2) | |
| 74.2 (4) | 74.4 (4) | 72.2 (7) | 66.6 (6) | 57.2 (2) | |
| 73.3 (7) | 77.0 (7) | 13.7 (2) | |||
| ∠(Cp,Ph) | 84.5 (2) | 81.6 (2) | 87.9 (4) | 80.6 (4) | 67.27 (11) |
| 89.8 (2) | 81.4 (2) | 81.8 (4) | 88.6 (4) | 87.37 (10) | |
| 87.4 (2) | 86.0 (2) | 85.6 (4) | 86.1 (4) | 67.32 (10) | |
| 73.0 (4) | 86.1 (4) | 71.45 (10) | |||
| ∠(Ph,Ph) | 6.4 (2) | 6.4 (2) | 71.4 (4) | 22.7 (4) | 42.81 (11) |
| 18.6 (2) | 15.9 (2) | 46.8 (4) | 88.5 (4) | 25.13 (10) | |
| 14.1 (2) | 12.8 (2) | 22.2 (4) | 33.3 (4) | 58.66 (10) | |
| 62.8 (4) | 69.2 (4) | 66.05 (10) | |||
| 85.9 (4) | 52.7 (4) | 34.45 (10) | |||
| 40.8 (4) | 56.5 (4) | 83.19 (9) |