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. 2021 Apr 7;40(8):1042–1052. doi: 10.1021/acs.organomet.1c00042

Table 3. Comparison of Selected Bond Lengths (Å) and Angles (deg) (Average Values) of 6 and [Fe2(CO)8] (M40)a.

  6 M
Fe–Fe 2.434(6) 2.482
Fe–Cbridged 1.939 1.982
Cbridged–N/O 1.240 1.177
Fe–Cterminal 1.848 1.802
Cterminal–N/O 1.171 1.154
Fe–Cterminal–N/O 174.88 178.00
a

Optimized singlet geometry in Cs symmetry (BP86/TZVP).