Table 1 Selected experimental (X-ray, 2Mes and 2Xyl) and calculated (DFT optimised, 2a) bond distances (Å) and angles (°)

From: Selective reduction and homologation of carbon monoxide by organometallic iron complexes

 

2Mes

2Xyl

2a

O1‒C50/O1‒C14

1.214(3)

1.212(2)

1.213

C52‒O2

1.218(3)

 

1.213

C49‒C50/C13‒C14

1.475(3)

1.4837(18)

1.472

C50‒C51

1.470(3)

 

1.473

C51‒C52

1.470(3)

 

1.473

C49‒C52

1.472(4)

 

1.473

C1 plane‒{C4O2}

56.38(13)

50.93(5)

47.38

C25 plane‒{C4O2}

51.71(11)

 

47.38

  1. The atom labelling schemes for 2Mes and 2Xyl are displayed on the crystal structures (Fig. 1b and Supplementary Fig. 2, respectively)
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