TABLE 3.

Selected structural parameters for Fe(TPP)(1-MeIm)(CO) and Fe(TPP)(2-MeHIm)(CO)

	Bond length (pm)				Angle
	Fe-Npyr	Fe-NIm	C-O	Fe-C	Fe-C-O
Fe(TPP) (1-MeIm)(CO)*	202	208	115	179	180
Fe(TPP) (2-MeHIm)(CO)*	202	216	115	179	180
Fe(TPP) (1-MeIm)(CO)†	200	207	106	179	179
Fe(TPP) (1-MeIm)(CO)‡	201	205	114	176	177
Fe(TPP) (1,2-e2Im)(CO)‡	199	208/214§	114	175	176

^*DFT structural optimization.

^†Experimental crystal structure (138).

^‡Experimental crystal structure (100).

^§Two conformations with relative occupancies 62% and 38% (100).