Accuracy

FeC9 (1,3-C4H6) (BUDFEC01) r   3341 FeC9 (BUDFEC01) (Geo)

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    #  Species Formula
  3331 Fe(II)(en)3C6H24N6Fe
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3334 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3335 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3336 FeO(+)OFe
  3337 FeOOFe
  3338 FeO (Geo)OFe
  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


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 PM7
FeC9 (BUDFEC01)
 <Fe-C(O)> <Fe-C><C-Fe-C> GR=CCDC
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Fe     1.77290300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.06284500 +1  125.6405060 +1    0.0000000 +0     2     1     0
  C     1.45085499 +1   69.8240562 +1  -24.1399052 +1     3     2     1
  O     1.14969023 +1  150.3842033 +1 -179.9842398 +1     1     3     2
  C     2.08078981 +1   87.6079225 +1  164.3741934 +1     2     1     3
  C     2.09356189 +1   88.6882028 +1   80.0741638 +1     2     1     6
  C     2.10962213 +1   87.4946377 +1 -179.8333901 +1     2     1     7
  C     1.44824455 +1   71.8432742 +1  160.3079565 +1     6     2     1
  C     1.44323831 +1   71.9803476 +1 -158.9919646 +1     7     2     1
  C     1.43613791 +1   70.9913092 +1 -160.2174321 +1     8     2     1
  H     1.08755447 +1  120.7931561 +1  109.1005295 +1     4     3     2
  H     1.08843941 +1  115.1139887 +1 -115.8897947 +1     6     2     9
  H     1.08666497 +1  118.2865048 +1 -113.5950451 +1     7     2    10
  H     1.08659869 +1  118.7048412 +1 -113.3328622 +1     8     2    11
  H     1.08644315 +1  118.7661977 +1  139.0374031 +1     4     3    12
  H     1.08528433 +1  130.1238301 +1 -115.1475656 +1     3     2     4
  H     1.08666462 +1  118.3180752 +1 -130.7409166 +1     6     2    13
  H     1.08823395 +1  114.2232942 +1 -129.9788284 +1     7     2    14
  H     1.08823165 +1  113.1980305 +1 -129.8092411 +1     8     2    15
  H     1.08453529 +1  121.9999779 +1  124.1057785 +1     9     6     2
  H     1.08586800 +1  121.9307428 +1 -123.5412171 +1    10     7     2
  H     1.08549288 +1  122.4819836 +1 -123.9617102 +1    11     8     2