Table 2. Important bond parameters (Å, °) for 2a, 2b and 5 in comparison with some related compounds from the literature.
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 | 2a | 2b (molecule A) | 2b (molecule B) | 1 (VEZPUM) | HEZMIJ | TELHOH | 5 |
|---|---|---|---|---|---|---|---|
| Fe—CTsub | 1.629 (2) | 1.634 (2) | 1.631 (2) | 1.647/1.643 | 1,647/1.641 | 1.634 (3) | 1.6305 (11) |
| Fe—CTC5H5 | 1.653 (2) | 1.644 (4) | 1.660 (4) | 1.657/1.656 | 1.654/1.650 | 1.650 (3) | 1.6512 (13) |
| Csub—CTsub—CTC5H5—CC5H5 | 5.2 | 14.0 | 9.9 | 0.2/1.7 | 15.2/10.6 | 6.4 (5) | 0.2 |
| Csub—S | 1.770 (3) | 1.779 (4) | 1.778 (4) | 1.779 (2)/ | 1.770 (3)/ | 1.774 (6) | 1.752 (2) |
| 1.757 (3) | 1.764 (4) | 1.779 (4) | 1.777 (2) | 1.768 (3) | |||
| S—O | 1.478 (4) | 1.490 (4) | 1.479 (5) | 1.496 (2)/ | 1.498 (2)/ | 1.502 (5) | |
| 1.498 (4) | 1.476 (4) | 1.488 (4) | 1.496 (1) | 1.491 (2) | |||
| Fe⋯O | 3.694 (3) | 3.777 (3) | 3.772 (4) | 3.803 (2)/ | 4.589 (1)/ | 4.555 (5) | |
| 3.725 (3) | 3.686 (4) | 3.822 (3) | 3.782 (2) | 4.581 (1) | |||
| Fe⋯S | 3.333 (1) | 3.365 (1) | 3.340 (1) | 3.3634 (8) | 3.4042 (6) | 3.409 (2) | 3.3038 (7) |
| 3.288 (1) | 3.334 (1) | 3.345 (1) | 3.3180 (8) | 3.4062 (6) | |||
| Csub—S—O | 103.4 (2) | 105.4 (6) | 105.7 (2) | 107.1 (1)/ | 107.9 (2)/ | 105.6 (3) | |
| 108.6 (2) | 106.7 (3) | 107.0 (2) | 106.9 (1) | 106.5 (1) | |||
| CTC5H5—CTsub—S—O | 73.6 | 61.4 | 73.5 | 66.3/ | 172.4/ | 170.1 | |
| 62.9 | 66.3 | 71.4 | 74.0 | 176.1 | |||
| O—S—Ci—Co | 37.8 (4) | 14.3 (4) | 28.8 (4) | 21.3 (2)/ | 21.1 (2)/ | 14.0 (6) | |
| 27.7 (4) | 12.4 (6) | 32.2 (5) | 19,7(2) | 24.9 (2) | |||
| O—S—Csub—C | 14.9 (3) | 20.6 (4) | 12.8 (4) | 23.6 (3)/ | 86.0 (2)/ | 79.6 (3) | |
| 23.2 (3) | 27.8 (5) | 14.9 (5) | 13.2 (2) | 82.7 (2) | |||
| Csub—S—Ci—Co | 44.0 (4) | 84.9 (5) | 82.8 (4) | 85.7 (2)/ | 91.1 (1)/ | 90.4 (6) | 7.0 (2) |
| 69.4 (4) | 59.3 (4) | 72.5 (4) | 88.9 (2) | 89.6 (1) | |||
| ∠(Cp, Ph) | 80.9 (2) | 85.6 (3) | 81.6 (2) | 82.6/ | 86.4/ | 84.7 | 89.63 (12) |
| 86.4 (2) | 86.3 (3) | 81.4 (3) | 84.0 | 78.5 | |||
| ∠(Ph, Ph) | 32.3 (3) | 17.2 (2) | 37.6 (2) | 60.59 (6) |