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Dichloro(pentamethylcyclopentadienyl)iridium(III) dimer
Dichloro(pentamethylcyclopentadienyl)iridium(III) dimer
ID: BP-12193
CAS:12354-84-6
Supplier:BroadPharm

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SMILES:[Ir]1([Cl][Ir]([Cl]1)Cl)Cl.[C]1([C]([C]([C]([C]1C)C)C)C)C.[C]1([C]([C]([C]([C]1C)C)C)C)C	
FORMULA: C20H30Cl4Ir2
MASS: 796.6982
EXACT MASS: 796.0360137
TOTAL SPIN: 11
INTERATOMIC DISTANCES

             Ir   1     Ir   2     Cl   3     Cl   4      C   5      C   6
              ------------------------------------------------------------------
  Ir   1    0.0000 
  Ir   2    1.3491     0.0000 
  Cl   3    0.8083     0.7211     0.0000 
  Cl   4    0.9529     1.0317     1.0914     0.0000 
   C   5    2.6575     1.4480     2.1660     1.9030     0.0000 
   C   6    2.3856     1.4668     2.1019     1.4933     0.7024     0.0000 
   C   7    2.1567     1.1245     1.7897     1.3342     0.5946     0.3625 
   C   8    2.8041     1.4621     2.1485     2.2409     0.7096     1.3773 
   C   9    2.4720     1.1430     1.8484     1.8901     0.5735     1.1343 
   C  10    0.9663     2.1818     1.4900     1.9119     3.5772     3.3480 
   C  11    1.4408     2.6028     1.8915     2.3888     4.0209     3.8163 
   C  12    1.4944     2.3054     1.5947     2.4043     3.7529     3.6786 
   C  13    0.8746     1.5484     0.8312     1.6895     2.9958     2.9127 
   C  14    1.4076     1.7784     1.1377     2.1480     3.1993     3.2246 
  Cl  15    2.0050     1.1167     1.2029     2.0900     2.0830     2.3973 
  Cl  16    1.1879     2.4126     1.9893     1.5766     3.4784     3.0110 
   C  17    3.1473     1.7995     2.4354     2.6611     1.1485     1.8350 
   C  18    2.5603     1.2113     1.8754     2.0674     0.8378     1.4202 
   C  19    2.0474     1.2168     1.8043     1.1520     0.8922     0.3417 
   C  20    2.4734     1.8181     2.3591     1.5236     1.2195     0.5327 
   C  21    2.8410     1.6399     2.3578     2.0675     0.1919     0.7667 
   C  22    1.7998     3.0348     2.3342     2.7206     4.4322     4.1845 
   C  23    1.7995     2.5443     1.8475     2.7008     3.9868     3.9448 
   C  24    1.8097     1.8021     1.3162     2.4027     3.1256     3.2668 
   C  25    0.8831     1.2053     0.5110     1.5128     2.6520     2.6129 
   C  26    1.0640     2.3768     1.7237     1.9499     3.7213     3.4289 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1501     0.0000 
   C   9    0.8554     0.3508     0.0000 
   C  10    3.1053     3.6347     3.3244     0.0000 
   C  11    3.5650     4.0382     3.7394     0.4774     0.0000 
   C  12    3.3797     3.6468     3.3849     0.8486     0.7502     0.0000 
   C  13    2.6129     2.9326     2.6527     0.8522     1.1405     0.7669 
   C  14    2.8968     3.0158     2.7802     1.2470     1.3694     0.7049 
  Cl  15    2.0351     1.6736     1.5435     2.4857     2.7707     2.1995 
  Cl  16    2.9014     3.7884     3.4396     1.3344     1.6715     2.1757 
   C  17    1.6160     0.4660     0.7928     3.9234     4.3009     3.8461 
   C  18    1.1328     0.3001     0.2862     3.3651     3.7599     3.3533 
   C  19    0.3255     1.4755     1.1753     3.0113     3.4812     3.3645 
   C  20    0.8447     1.9082     1.6650     3.4354     3.9122     3.8744 
   C  21    0.7398     0.7759     0.7172     3.7650     4.2103     3.9448 
   C  22    3.9531     4.4825     4.1764     0.8557     0.4727     1.1757 
   C  23    3.6372     3.8402     3.5939     1.1260     0.9281     0.3073 
   C  24    2.9172     2.8288     2.6436     1.7777     1.8889     1.1803 
   C  25    2.2981     2.5663     2.2911     1.1793     1.5046     1.1015 
   C  26    3.2160     3.8388     3.5159     0.3597     0.6077     1.1818 

              C  13      C  14     Cl  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5421     0.0000 
  Cl  15    1.6435     1.5019     0.0000 
  Cl  16    1.8788     2.4060     3.1908     0.0000 
   C  17    3.1712     3.1807     1.7324     4.1829     0.0000 
   C  18    2.6462     2.7176     1.3803     3.5847     0.5983     0.0000 
   C  19    2.6011     2.9374     2.2305     2.6809     1.9414     1.4479 
   C  20    3.1223     3.4968     2.8399     2.8865     2.3628     1.9504 
   C  21    3.1877     3.3894     2.2503     3.6394     1.1748     0.9569 
   C  22    1.6091     1.8321     3.2432     1.7334     4.7576     4.2087 
   C  23    1.0365     0.8312     2.3231     2.4600     4.0118     3.5432 
   C  24    1.0118     0.5324     1.1894     2.8888     2.9212     2.5293 
   C  25    0.3688     0.6418     1.3087     2.0225     2.8025     2.2786 
   C  26    1.1836     1.6050     2.7900     1.0648     4.1537     3.5808 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.6106     0.0000 
   C  21    1.0097     1.2491     0.0000 
   C  22    3.8453     4.2386     4.6196     0.0000 
   C  23    3.6364     4.1577     4.1783     1.2837     0.0000 
   C  24    3.0150     3.6065     3.3090     2.3434     1.2101     0.0000 
   C  25    2.3145     2.8626     2.8438     1.9701     1.3413     0.9378 
   C  26    3.0878     3.4611     3.9050     0.7842     1.4379     2.1344 

              C  25      C  26
              ----------------------
   C  25    0.0000 
   C  26    1.4826     0.0000 



ATOMIC CHARGES
  Ir   1    0.0000000000
  Ir   2    0.0000000000
  Cl   3    0.0000000000
  Cl   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
  Cl  15    0.0000000000
  Cl  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000


BOND ANGLES
   3    1    4   Cl   Ir   Cl     76.089
   3    1   16   Cl   Ir   Cl    170.307
   4    1   16   Cl   Ir   Cl     94.218
   4    2   15   Cl   Ir   Cl    153.209
   3    2    4   Cl   Ir   Cl     74.671
   3    2   15   Cl   Ir   Cl     78.538
   1    3    2   Ir   Cl   Ir    123.690
   1    4    2   Ir   Cl   Ir     85.550
   6    5    8   C3   C3   C3    154.548
   6    5   21   C3   C3   C3    102.346
   8    5   21   C3   C3   C3    103.107
   5    6    7   C3   C3   C3     57.820
   5    6   20   C3   C3   C3    161.591
   7    6   20   C3   C3   C3    140.589
   6    7   19   C3   C3   C3     59.277
   6    7    9   C3   C3   C3    133.091
   9    7   19   C3   C3   C3    167.633
   5    8    9   C3   C3   C3     53.282
   5    8   17   C3   C3   C3    154.806
   9    8   17   C3   C3   C3    151.912
   8    9   18   C3   C3   C3     55.104
   7    9    8   C3   C3   C3    141.260
   7    9   18   C3   C3   C3    163.636
  11   10   13   C3   C3   C3    115.213
  11   10   26   C3   C3   C3     92.009
  13   10   26   C3   C3   C3    152.777
  10   11   12   C3   C3   C3     84.347
  10   11   22   C3   C3   C3    128.477
  12   11   22   C3   C3   C3    147.176
  11   12   23   C3   C3   C3    116.289
  11   12   14   C3   C3   C3    140.445
  14   12   23   C3   C3   C3    103.266
  10   13   14   C3   C3   C3    125.373
  10   13   25   C3   C3   C3    147.208
  14   13   25   C3   C3   C3     87.419
  13   14   24   C3   C3   C3    140.659
  12   14   13   C3   C3   C3     74.622
  12   14   24   C3   C3   C3    144.719


TORSION ANGLES
  15    2    4    1      0.026
   3    2    4    1      0.026
   2    3    1    4      0.026
   2    3    1   16      0.026
   2    4    1    3      0.026
   2    4    1   16    179.974
   7    6    5    8      0.026
   7    6    5   21    179.974
  20    6    5    8    179.974
  20    6    5   21      0.026
  19    7    6    5    179.974
  19    7    6   20      0.026
   9    7    6    5      0.026
   9    7    6   20    179.974
   9    8    5    6      0.026
   9    8    5   21    179.974
  17    8    5    6    179.974
  17    8    5   21      0.026
  18    9    8    5    179.974
  18    9    8   17      0.026
   7    9    8    5      0.026
   7    9    8   17    179.974
  12   11   10   13      0.026
  12   11   10   26    179.974
  22   11   10   13    179.974
  22   11   10   26      0.026
  23   12   11   10    179.974
  23   12   11   22      0.026
  14   12   11   10      0.026
  14   12   11   22    179.974
  14   13   10   11      0.026
  14   13   10   26    179.974
  25   13   10   11    179.974
  25   13   10   26      0.026
  24   14   13   10    179.974
  24   14   13   25      0.026
  12   14   13   10      0.026
  12   14   13   25    179.974
   4    2    3    1      0.026
  15    2    3    1    179.974
   8    9    7    6      0.026
   8    9    7   19    179.974
  18    9    7    6    179.974
  18    9    7   19      0.026
  11   12   14   13      0.026
  11   12   14   24    179.974
  23   12   14   13    179.974
  23   12   14   24      0.026


CHIRAL ATOMS
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026
  23   12   14   24      0.026