Table 3. Important geometrical parameters of compounds 3, 5 and 8 in comparison with literature data for closely related compounds.
FdBr2 is 1,1′-dibromoferrocene; ‘Ct’ is the abbreviation for the ‘centroid’ of the Cp rings, as calculated by the corresponding feature in PLATON (Spek, 2020 ▸); δ (Br—Cp) is the distance of the Br atoms from the Cp plane.
| Compound | C—Br (Å) | Fe—C (Å) | Fe—Ct (Å) | Ct—Fe—Ct′ (°) | Br—Ct—Ct′—Br′ (°) | δ (Br—Cp) (Å) | Reference |
|---|---|---|---|---|---|---|---|
| FdBr2 | 1.882 (4)/1.866 (4) | 2.035 (4)–2.054 (4) | 1.6500 (5)/1.6483 (5) | 177.71 (4) | 1.55 (1) | 0.137 (6)/0.082 (6) | A |
| 1 | 1.873 (2)–1.877 (2) | 2.036 (2)–2.052 (2) | 1.6482 (8) | 177.75 (6) | 1.59 (8) | 0.130 (1)–0.149 (1)) | B |
| 3 | 1.862 (7)–1.881 (6) | 2.033 (6)–2.064 (6) | 1.653 (3)/1.654 (3) | 176.3 (2) | 2.09–2.38 | 0.123 (1)–0.168 (1) | This work |
| 5 | 1.865 (3)–1.874 (3) | 2.036 (6)–2.056 (3) | 1.6449 (16) | 180 | 35.9–36.2 | 0.037 (1)–0.096 (1) | This work |
| 6 | 1.861 (10)–1.888 (11) | 2.02 (1)–2.06 (1) | 1.637 (1)/1.642 (1) | 178.5 (3) | 33.4 (5) | 0.005 (1)–0.146 (1) | C |
| 7 | 1.863 (4)–1.874 (4) | 2.041 (4)–2.049 (4) | 1.645 (2) | 180 | 33.8 (2) | 0.085 (1)–0.142 (1) | C |
| 8 | 1.852 (9)–1.880 (8) | 2.024 (8)–2.049 (8) | 1.641 (4)/1.644 (4) | 178.4 (7) | 30.5 (1)–31.6 (1) | 0.004 (14)–0.142 (13) | This work |
| 8 +·AsF6 | 1.845 (8)–1.865 (8) | 2.066 (8)–2.116 (8) | 1.703 (4)/1.708 (4) | 178.9 (5) | 32.5 (4) | −0.056 (1)–0.062 (1) | C |