Accuracy
FeCp(CO)2(CN) (ACODUR) r
3349 FeCp(CO)2(CN) (ACODUR) (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)
PM7
FeCp(CO)2(CN) (ACODUR)
<Fe-C(N)> <Fe-C(O)><C-Fe-C> <C-N><><> <C-O><><> <Fe-C(Cp)> GR=CCDC
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.90522600 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.77631400 +1 89.1702940 +1 0.0000000 +0 1 2 0
N 1.18303700 +1 138.5014707 +1 177.9134015 +1 2 3 1
O 1.16502600 +1 134.4364514 +1 179.7773378 +1 3 2 1
C 2.12350000 +1 145.9243652 +1 172.6495057 +1 1 2 3
H 1.07772014 +1 130.3151479 +1 116.5682483 +1 6 1 2
C 2.27887927 +1 89.1365403 +1 -36.2889478 +1 1 2 6
H 1.08263082 +1 128.9276440 +1 -0.1289616 +1 8 1 2
C 1.42643681 +1 67.5599616 +1 118.7640916 +1 8 1 9
H 1.07551253 +1 126.4784315 +1 -129.6977826 +1 10 8 1
C 1.43239355 +1 67.9472721 +1 122.5364825 +1 8 1 10
H 1.07602520 +1 125.8191045 +1 129.1996463 +1 12 8 1
C 1.42917775 +1 72.2324392 +1 123.0051784 +1 6 1 7
H 1.07686917 +1 126.8989652 +1 -124.9525701 +1 14 6 1
O 2.93509064 +1 85.9305555 +1 134.8953249 +1 1 2 8
C 1.14995753 +1 33.7652152 +1 -0.0192003 +1 16 2 1