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Bis(1,5-cyclooctadiene)diiridium(I) dichloride
Bis(1,5-cyclooctadiene)diiridium(I) dichloride
ID: BP-12224
CAS:12112-67-3
Supplier:BroadPharm

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SMILES:C1=CCCC=CCC1.C1=CCCC=CCC1.[Ir]Cl.[Ir]Cl	
FORMULA: C16H24Cl2Ir2
MASS: 671.7018
EXACT MASS: 672.0513581
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2551     0.0000 
   C   3    3.2675     3.0209     0.0000 
   C   4    3.0225     3.2750     1.2513     0.0000 
   C   5    7.1943     7.3865     4.5041     4.1832     0.0000 
   C   6    7.3831     7.7750     5.1152     4.5000     1.2497     0.0000 
   C   7    4.5000     5.1161     3.1860     2.0640     3.2704     3.0225 
   C   8    4.1844     4.5042     2.0651     1.2292     3.0208     3.2708 
  Ir   9    5.6923     5.3413     2.4248     3.1230     3.2772     4.3520 
  Ir  10    6.6361     6.1049     3.4255     4.3003     4.0736     5.2612 
  Cl  11    5.9719     5.2638     3.0058     4.1209     4.9968     6.1018 
  Cl  12    4.9018     4.3552     1.7834     2.8709     4.3719     5.3378 
   C  13    6.8125     7.3872     5.0631     4.1843     2.3125     1.2535 
   C  14    5.6787     6.3562     4.3607     3.3014     3.0209     2.3128 
   C  15    2.3084     3.0225     2.3125     1.2551     5.0631     5.1161 
   C  16    1.2536     2.3187     3.0193     2.3128     6.3057     6.3481 
   C  17    5.0594     5.1152     2.1916     2.0617     2.3125     3.0209 
   C  18    6.3059     6.3530     3.3829     3.2952     1.2464     2.3040 
   C  19    2.3125     1.2513     2.3084     3.0209     6.8125     7.3825 
   C  20    3.0147     2.3099     1.2426     2.3040     5.6737     6.3449 

              C   7      C   8     Ir   9     Ir  10     Cl  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2535     0.0000 
  Ir   9    4.0576     2.8709     0.0000 
  Ir  10    5.3009     4.1209     1.2500     0.0000 
  Cl  11    5.5487     4.3003     1.7531     1.2292     0.0000 
  Cl  12    4.3764     3.1230     1.2292     1.7531     1.2500     0.0000 
   C  13    2.3125     3.0224     4.9018     5.9718     6.6360     5.6922 
   C  14    1.2536     2.3158     4.7966     5.9867     6.4325     5.3426 
   C  15    2.1916     2.0674     4.3780     5.5500     5.3013     4.0581 
   C  16    3.3758     3.2978     5.3404     6.4306     5.9856     4.7951 
   C  17    2.3125     1.2497     1.7823     3.0051     3.4234     2.4218 
   C  18    3.0147     2.3070     2.0576     2.9851     3.8010     3.1257 
   C  19    5.0594     4.1833     4.3720     4.9969     4.0737     3.2773 
   C  20    4.3489     3.2916     3.1219     3.7978     2.9828     2.0542 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2496     0.0000 
   C  15    4.5041     3.3841     0.0000 
   C  16    5.6744     4.5000     1.2458     0.0000 
   C  17    3.2704     3.0225     3.1860     4.3543     0.0000 
   C  18    3.0131     3.2625     4.3554     5.5582     1.2504     0.0000 
   C  19    7.1943     6.3096     3.2675     3.0225     4.5000     5.6780 
   C  20    6.3020     5.5582     3.0115     3.2625     3.3746     4.5000 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.2504     0.0000 



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


BOND ANGLES
   2    1   16   C2   C2   C3    135.122
   1    2   19   C2   C2   C3    134.631
   4    3   20   C2   C2   C3    134.984
   3    4   15   C2   C2   C3    134.631
   6    5   18   C2   C2   C3    134.740
   5    6   13   C2   C2   C3    134.977
   8    7   14   C2   C2   C3    134.945
   7    8   17   C2   C2   C3    134.986
   6   13   14   C2   C3   C3    135.024
   7   14   13   C2   C3   C3    134.977
   4   15   16   C2   C3   C3    135.270
   1   16   15   C2   C3   C3    134.905
   8   17   18   C2   C3   C3    134.661
   5   18   17   C2   C3   C3    135.690
   2   19   20   C2   C3   C3    134.839
   3   20   19   C2   C3   C3    135.618


TORSION ANGLES
  19    2    1   16      0.026
   4    3   20   19      0.026
   3    4   15   16      0.026
  13    6    5   18      0.026
   8    7   14   13      0.026
   7    8   17   18      0.026
  14   13    6    5      0.026
   7   14   13    6      0.026
   4   15   16    1      0.026
  15   16    1    2      0.026
   8   17   18    5      0.026
  17   18    5    6      0.026
  20   19    2    1      0.026
   3   20   19    2      0.026
  20    3    4   15      0.026
  14    7    8   17      0.026