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FeCp(CO)2(CN) (ACODUR) r   3349 FeCp(CO)2(CN) (ACODUR) (Geo)

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    #  Species Formula
  3339 FeOHHOFe
  3340 FeOH (Geo)HOFe
  3341 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3342 FeC9 (BUDFEC01)C9H12OFe
  3343 FeCO(1,3-C4H6)2C9H12OFe
  3344 FeCO(1,3-C4H6)2 (Geo)C9H12OFe
  3345 FeO2 3B1O2Fe
  3346 FeO2 5B2O2Fe
  3347 Fe(OH)2H2O2Fe
  3348 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3349 FeCp(CO)2(CN) (ACODUR) (Geo) C8H5NO2Fe
  3350 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3353 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3354 Fe(CO)3(C4H6)C7H6O3Fe
  3355 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe


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