Accuracy

Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) r   3417 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3407 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3408 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3410 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3411 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3412 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3413 Iron(I) chloride (Geo)ClFe
  3414 Iron(I) chlorideClFe
  3415 Fe(II)(H2O)5.ClH10O5ClFe
  3416 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3417 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo) C12H10N2O5ClFe
  3418 FeCl2Cl2Fe
  3419 FeCl2 (Geo)Cl2Fe
  3420 Iron(VI) dichloride dioxideO2Cl2Fe
  3421 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3422 Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3423 FeCl3Cl3Fe
  3424 Fe(III)Cl3N2 (FINJIV) (Geo)C6H18N2Cl3Fe
  3425 Fe(III)Cl3N2 (FINJIV)C6H18N2Cl3Fe
  3426 Trichloro-bis(trimethylamine)-iron (Geo)C6H18N2Cl3Fe
  3427 Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)C6H15N3Cl3Fe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF SEXTET PM7
Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF)
 <Fe-O> <Fe-Cl><> <Fe-N> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.04343600 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.30511900 +1   77.9315871 +1    0.0000000 +0     1     2     0
  N     2.14963000 +1  125.3226464 +1  -71.0709055 +1     1     2     3
  O    -1.79085770 +1    0.3585434 +1   -0.8180358 +1     0     0     0
  C    -0.96603545 +1   -0.0382158 +1    2.8450093 +1     0     0     0
  C    -1.64210386 +1    0.2603990 +1    4.0155565 +1     0     0     0
  C    -2.65197196 +1    1.2324460 +1    3.9606804 +1     0     0     0
  C    -2.94171417 +1    1.8503770 +1    2.7521601 +1     0     0     0
  C    -2.21592494 +1    1.4977489 +1    1.5991179 +1     0     0     0
  C    -1.90447308 +1    0.8178843 +1   -2.0213054 +1     0     0     0
  C    -0.59999909 +1    0.5800206 +1   -2.7947916 +1     0     0     0
  C    -0.42853806 +1    0.8601522 +1   -4.1433292 +1     0     0     0
  N     0.37674515 +1    0.0218426 +1   -2.0270885 +1     0     0     0
  O     0.59542401 +1   -1.1230575 +1    1.5015804 +1     0     0     0
  O     0.59275233 +1   -1.6812618 +1    3.6527228 +1     0     0     0
  O    -2.86130690 +1    1.3361148 +1   -2.5283741 +1     0     0     0
  H     0.96783559 +1    0.7564281 +1   -5.7924808 +1     0     0     0
  H     2.74750781 +1   -0.3262417 +1   -4.4071700 +1     0     0     0
  H     2.31605438 +1   -0.7868609 +1   -1.9694627 +1     0     0     0
  H    -1.38747581 +1   -0.2486978 +1    4.9474380 +1     0     0     0
  H    -3.20163648 +1    1.4959984 +1    4.8664886 +1     0     0     0
  H    -3.72176381 +1    2.6083405 +1    2.6800225 +1     0     0     0
  H    -2.41225365 +1    1.9570567 +1    0.6082888 +1     0     0     0
  H    -1.24191928 +1    1.3218057 +1   -4.7109491 +1     0     0     0
  H     2.39517542 +1   -0.5889135 +1    0.7304390 +1     0     0     0
  H     2.49122393 +1    0.8774583 +1    0.1249031 +1     0     0     0
  C     0.15397931 +1   -1.0488174 +1    2.7324363 +1     0     0     0
  C     1.78978662 +1   -0.0563840 +1   -3.9638379 +1     0     0     0
  C     1.55670010 +1   -0.3061918 +1   -2.6083412 +1     0     0     0
  C     0.79484406 +1    0.5421316 +1   -4.7354812 +1     0     0     0