Accuracy
FeCp(CO)2(MECN)(plus) (CPACFE) r
3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CHARGE=1 PM7
FeCp(CO)2(MECN)(+) (CPACFE)
<Fe-N> <N-C><> <C-C><><> <Fe-C(O)><><> <><><> <C-O><><> <><><> <Fe-C(C4)> GR=CCDC
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.91363400 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.19972000 +1 179.8326016 +1 0.0000000 +0 2 1 0
C 1.49392500 +1 177.9294704 +1 -175.8213800 +1 3 2 1
C 1.77028500 +1 90.2492027 +1 -5.7826500 +1 1 2 4
C 1.84164450 +1 81.6548873 +1 86.2083530 +1 1 2 5
O 1.13775400 +1 141.7611808 +1 169.1325326 +1 5 2 1
O 1.15095066 +1 128.0182022 +1 -178.6899885 +1 6 2 1
C 2.03038900 +1 179.9931157 +1 35.9446713 +1 1 2 6
C 1.44888163 +1 68.4101039 +1 8.1750985 +1 9 1 2
C 1.49015485 +1 106.6197529 +1 67.1564218 +1 10 9 1
C 1.40066917 +1 107.6710515 +1 -7.3193174 +1 11 10 9
C 1.43006896 +1 69.5869535 +1 120.4835645 +1 9 1 10
H 1.11158469 +1 111.9401652 +1 -69.5773039 +1 4 3 1
H 1.11115691 +1 112.3906197 +1 120.1455605 +1 4 3 14
H 1.11201591 +1 112.4942255 +1 120.2227988 +1 4 3 15
H 1.08796350 +1 134.1758317 +1 121.8043043 +1 9 1 13
H 1.09493155 +1 121.9529654 +1 146.2508402 +1 10 9 11
H 1.08264687 +1 123.7455396 +1 175.7981486 +1 11 10 12
H 1.08579007 +1 127.6406244 +1 172.9472211 +1 12 11 10
H 1.08965380 +1 125.8549998 +1 135.2640096 +1 13 9 1