Accuracy

Fe(III)Cp2(plus) (FERRIC) r   3318 Fe(III)Cp2(+) (FERRIC) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3308 Mn2(CO)10C2 (JIPVOT) (Geo)C12O10Mn2
  3309 Mn2(CO)8(CF2)2 (DOFPET) (Geo)C10O8F4Mn2
  3310 Mn(II)2Cl6O4(=) (IPRAMN01) (Geo)H8O4Cl6Mn2
  3311 Iron(+) 6D(g) 4s(1)3d(6)Fe
  3312 Iron, cationFe
  3313 Iron, 3F(g) 3d(7)4s(1)Fe
  3314 Iron, atomFe
  3315 FeH(+) (Geo)HFe
  3316 FeH (Geo)HFe
  3317 Fe-CH3CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo) C10H10Fe
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe


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 UHF PM7
Fe(III)Cp2(+) (FERRIC)
 <Fe-C> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.06202600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.44823832 +1   75.0817451 +1    0.0000000 +0     2     1     0
  C     1.43641216 +1  106.6791577 +1  -59.9555923 +1     3     2     1
  C     1.44538152 +1  109.2692230 +1   -6.3344455 +1     4     3     2
  C     1.46589955 +1   73.3936627 +1 -114.5357705 +1     2     1     3
  C     2.17356389 +1  119.6573485 +1 -115.5041691 +1     1     2     3
  C     1.43019406 +1   72.7775194 +1  113.6860327 +1     7     1     2
  C     1.44749872 +1  107.3179754 +1   58.8489059 +1     8     7     1
  C     1.44196202 +1  108.9944754 +1    5.0246929 +1     9     8     7
  C     1.46103424 +1   69.8954239 +1  117.2358907 +1     7     1     8
  H     1.09026917 +1  131.1177891 +1 -121.9297405 +1     2     1     6
  H     1.08648634 +1  126.1145331 +1 -175.0152288 +1     3     2     4
  H     1.08843319 +1  125.3328469 +1 -171.1711014 +1     4     3     5
  H     1.08776511 +1  125.6350600 +1 -171.4070890 +1     5     4     3
  H     1.08756151 +1  125.3750020 +1 -124.2002311 +1     6     2     1
  H     1.08814813 +1  130.5755211 +1  119.6364422 +1     7     1    11
  H     1.08708547 +1  126.4402085 +1  174.2997137 +1     8     7     9
  H     1.08821102 +1  124.9199369 +1  169.1143885 +1     9     8    10
  H     1.08680478 +1  126.2584434 +1  169.5285063 +1    10     9     8
  H     1.08844313 +1  125.0366311 +1  126.2007124 +1    11     7     1