Table 2.

Selected Bond Distances (Å) and Angles (deg) for [Fe(TPP)(Hdmpz)], [Fe(Tp-OCH₃PP)(Hdmpz)] and Related Species^a

Complexb	Fe–Npc,d	Fe–NImd	ΔN4d,e	Δd,f	Ct⋯Nd	Fe–N–Cg,h	Fe–N–Xg,i	θg,j	ϕg,k	ref.
[Fe(TPP)(Hdmpz)]	2.074(13)	2.1519(18)	0.32	0.38	2.049	139.38(16)	116.14(14)	7.1	36.8	tw
[Fe(Tp-OCH3PP)(Hdmpz)]	2.068(9)	2.1414(18)	0.31	0.34	2.045	136.21(16)	118.99(13)	9.8	45.4	tw
[Fe(TPP)(2-MeHIm)]·1.5C6H5Cl	2.073(9)	2.127(3)l	0.32	0.38	2.049	131.1(2)	122.9(2)	8.3	24.0	5
[Fe(Tp-OCH3PP)(2-MeHIm)]	2.087(7)	2.155(2)l	0.39	0.51	2.049	130.4(2)	123.4(2)	8.6	44.5	10
[Fe(Tp-OCH3PP)(1,2-Me2Im)]	2.077(6)	2.137(4)	0.35	0.38	2.046	131.9(3)	122.7(3)	6.1	20.7	10
[Fe(TPP)(1,2-Me2Im)]	2.079(8)	2.158(2)l	0.36	0.42	2.048	129.3(2)	124.9(2)	11.4	20.9	10
[Fe(TTP)(2-MeHIm)]	2.076(3)	2.144(1)	0.32	0.39	2.050	132.8(1)	121.4(1)	6.6	35.8	10
[Fe(OEP)(1,2-Me2Im)]	2.080(6)	2.171(3)	0.37	0.45	2.047	132.7(3)	121.4(2)	3.8	10.5	12
[Fe(OEP)(2-MeHIm)]	2.077(7))	2.135(3)	0.34	0.46	2.049	131.3(3)	122.4(3)	6.9	19.5	12
[Fe(TPP)(2-MeHIm)](2-fold)	2.086(8)	2.161(5)	0.42	0.55	2.044	131.4(4)	122.6(4)	10.3	6.5	30
average of the eight	2.080(5)	2.147(16)	0.36(3)	0.44(6)	2.048(2)	131.4(12)	122.7(11)	7.8(24)
[Fe(TpivPP)(2-MeHIm)]	2.072(6)	2.095(6)	0.40	0.43	2.033	132.1(8)	126.3(7)	9.6	22.8	31
[Fe(Piv2C8P)(1-MeIm)]	2.075(20)	2.13(2)	0.31	0.34	2.051	126.5	120.4	5.0	34.1	32
[K(222)][Fe(OEP)(2-MeIm−)]	2.113(4)	2.060(2)	0.56	0.65	2.036	136.6(2)	120.0(2)	3.6	37.4	11
[K(222)] [Fe(TPP)(2-MeIm−)]	2.118(13)	1.999(5)	0.56	0.66	2.044	129.6(3)	126.7(3)	9.8	23.4	11
[Fe(TpivPP)(2-MeIm−)]−	2.11(2)	2.002(15)	0.52	0.65	2.045	NRm	NR	5.1	14.7	17
[Fe(TpivPP)Cl]−	2.108(15)	2.301(2)n	0.53	0.59	2.040	–	–	–	–	14
[Fe(TpivPP)(O2CCH3)]−	2.107(2)	2.034(3)o	0.55	0.64	2.033	–	–	–	–	15
[Fe(TpivPP)(OC6H5)]−	2.114(2)	1.937(4)o	0.56	0.62	2.037	–	–	–	–	15
[Fe(TpivPP)(SC6HF4)]−	2.076(20)	2.370(3)p	0.42	NR	2.033	–	–	–	–	14
[Fe(TPP)(SC2H5)]−	2.096(4)	2.360(2)p	0.52	0.62	2.030	–	–	–	–	16

^aEstimated standard deviations are given in parentheses.

^bAll complexes are high spin.

^cAveraged value.

^din Å.

^eDisplacement of iron from the mean plane of the four pyrrole nitrogen atoms.

^fDisplacement of iron from the 24-atom mean plane of the porphyrin core.

^gValue in degrees.

^hthe α-carbon of the coordinated nitrogen.

ⁱImidazole 4-carbon or pyrazole 1-nitrogen.

^jOff-axis tilt (deg) of the Fe–N_Im bond from the normal to the porphyrin plane.

^kDihedral angle between the plane defined by the closest N_p –Fe–NI_m and the imidazole plane in deg.

^lMajor imidazole orientation.

^mNot reported.

ⁿChloride.

^oAnionic oxygen donor.

^pThiolate.