Accuracy

Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) r   3427 Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)

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    #  Species Formula
  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
  3428 Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)C12H10N2OCl3Fe
  3429 Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo)C6H12S3Cl3Fe
  3430 Fe(III)Cl4(-) (Geo)Cl4Fe
  3431 Fe(II)Cl4(2-) (GOXLUA) (Geo)Cl4Fe
  3432 Fe(II)Cl4(2-) (GOXLUA)Cl4Fe
  3433 Fe(III)Cl6Cl6Fe
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2
  3436 Fe2(CO)9C9O9Fe2
  3437 Fe2(CO)9 (Geo)C9O9Fe2


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
Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii)
 <Fe-Cl> <><> <Fe-N> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.24929400 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.19432606 +1  110.7994866 +1    0.0000000 +0     1     2     0
  N     2.25359600 +1   86.8003863 +1 -146.2634735 +1     1     2     3
  C     1.49988150 +1   95.4676162 +1   67.1553812 +1     4     1     2
  N     2.25541602 +1  141.1975459 +1   31.5537968 +1     1     2     4
  C     1.50021921 +1   95.4437122 +1  -56.7653089 +1     6     1     2
  C     1.46894863 +1  121.8527017 +1 -124.5818437 +1     4     1     5
  C     1.46883872 +1  121.9117558 +1 -124.6681460 +1     6     1     7
  H     1.10822753 +1  113.8887089 +1  147.7928936 +1     5     4     1
  H     1.12012800 +1  110.4915388 +1  123.1848990 +1     5     4    10
  H     1.10841673 +1  113.8508717 +1  147.9376888 +1     7     6     1
  H     1.11926156 +1  110.4691334 +1  123.1150502 +1     7     6    12
  H     1.11114801 +1  109.4438547 +1  -58.0173909 +1     8     4     1
  H     1.09911197 +1  113.7529704 +1 -122.1999496 +1     8     4    14
  H     1.11210404 +1  109.2933289 +1 -122.0465919 +1     8     4    15
  H     1.09929012 +1  113.7441075 +1  179.7869128 +1     9     6     1
  H     1.11134931 +1  109.3606991 +1 -122.0391512 +1     9     6    17
 Cl     2.19265947 +1  112.6111205 +1 -117.5217552 +1     1     2     6
  N     1.50033297 +1   98.7241544 +1  115.8351462 +1     5     4    11
  C     1.49974460 +1   95.4146206 +1 -124.5989384 +1     6     1     9
  H     1.11132852 +1  109.3884684 +1 -115.8545429 +1     9     6    18
  C     1.46934467 +1  115.3853832 +1 -156.3410693 +1    20     5     4
  H     1.10839080 +1  113.8826880 +1 -147.8627901 +1    21     6     1
  H     1.11943418 +1  110.5030896 +1 -123.1711692 +1    21     6    24
  H     1.11126850 +1  109.4354280 +1  172.6509014 +1    23    20     5
  H     1.09910690 +1  113.6925077 +1  122.1789414 +1    23    20    26
  H     1.11201531 +1  109.3881410 +1  122.0648976 +1    23    20    27