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Chloronorbornadiene rhodium(I) dimer
Chloronorbornadiene rhodium(I) dimer
ID: BP-12162
CAS:12257-42-0
Supplier:BroadPharm

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SMILES:[C@H]12C[C@H]([CH][CH]1)[CH][CH]2.[Cl+]1[Rh-][Cl+][Rh-]1.[C@H]12C[C@H]([CH][CH]1)[CH][CH]2	
FORMULA: C14H16Cl2Rh2
MASS: 460.9938
EXACT MASS: 459.8739139
TOTAL SPIN: 9
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3455     0.0000 
   C   3    1.4292     2.6996     0.0000 
   C   4    2.4159     3.3459     1.3821     0.0000 
   C   5    1.3778     1.9900     1.3911     1.3868     0.0000 
   C   6    2.3878     3.7323     1.3427     2.3903     2.7331     0.0000 
   C   7    1.3862     2.6150     1.4155     2.7965     2.3904     1.3929 
   H   8    2.9215     4.0733     1.5399     1.0331     2.2632     1.8902 
   H   9    1.5453     1.7320     2.7331     3.9229     2.9047     3.1422 
  Cl  10    5.1462     6.4572     3.7610     3.7337     4.8877     2.9539 
  Rh  11    6.0704     7.2941     4.6412     4.1524     5.4899     4.1720 
  Cl  12    5.0288     6.1329     3.6450     2.8291     4.2135     3.6166 
  Rh  13    3.8857     5.1257     2.4566     2.1810     3.4048     2.1447 
   C  14    9.7204    10.9332     8.2913     7.7124     9.0830     7.7475 
   C  15   10.9340    12.1752     9.5066     9.0014    10.3607     8.8680 
   C  16    8.2912     9.5048     6.8622     6.2991     7.6640     6.3444 
   C  17    7.7517     8.8740     6.3460     5.5597     6.9464     6.0807 
   C  18    9.1266    10.2592     7.7145     6.9465     8.3333     7.3814 
   C  19    7.7025     8.9897     6.2921     6.0062     7.2939     5.5417 
   C  20    9.0847    10.3606     7.6679     7.3052     8.6239     6.9404 
   H  21    6.7979     8.0433     5.3703     4.9382     6.2661     4.7957 
   H  22   10.8507    12.0003     9.4317     8.6953    10.0818     9.0248 

              C   7      H   8      H   9     Cl  10     Rh  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.7966     0.0000 
   H   9    1.7511     4.2710     0.0000 
  Cl  10    4.3467     2.7022     6.0943     0.0000 
  Rh  11    5.5258     3.2385     7.2270     1.5286     0.0000 
  Cl  12    4.8008     2.1100     6.3659     2.1565     1.5505     0.0000 
  Rh  13    3.4119     1.1594     5.0699     1.5624     2.1853     1.4986 
   C  14    9.1281     6.8628    10.8524     4.8366     3.6502     4.9028 
   C  15   10.2592     8.1197    12.0004     5.9183     4.8829     6.2138 
   C  16    7.7181     5.4361     9.4349     3.4726     2.2215     3.5095 
   C  17    7.3871     4.8313     9.0321     3.5164     1.9991     2.7411 
   C  18    8.7145     6.2092    10.3826     4.6564     3.2197     4.1268 
   C  19    6.9345     5.0325     8.6832     2.5894     1.9372     3.4845 
   C  20    8.3333     6.3614    10.0817     3.9876     3.1584     4.6410 
   H  21    6.1740     4.0076     7.8989     1.9314     0.7921     2.3186 
   H  22   10.3813     7.9404    12.0731     6.1912     4.8558     5.8715 

             Rh  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Rh  13    0.0000 
   C  14    5.8355     0.0000 
   C  15    7.0535     1.3512     0.0000 
   C  16    4.4068     1.4295     2.7056     0.0000 
   C  17    3.9757     2.3765     3.7270     1.3187     0.0000 
   C  18    5.3139     1.3756     2.6150     1.3954     1.3869     0.0000 
   C  19    3.8941     2.4322     3.3578     1.4089     2.3907     2.8027 
   C  20    5.2441     1.3880     1.9900     1.4118     2.7302     2.3903 
   H  21    2.9184     2.9543     4.1363     1.5522     1.7752     2.7458 
   H  22    7.0059     1.5324     1.7260     2.7215     3.1364     1.7515 

              C  19      C  20      H  21      H  22
              --------------------------------------------
   C  19    0.0000 
   C  20    1.3988     0.0000 
   H  21    1.1763     2.3681     0.0000 
   H  22    3.9292     2.9000     4.2626     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
   H   8    0.0000000000
   H   9    0.0000000000
  Cl  10    0.0000000000
  Rh  11    0.0000000000
  Cl  12    0.0000000000
  Rh  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
   H  21    0.0000000000
   H  22    0.0000000000


BOND ANGLES
   5    1    7   C3   C3   C3    119.727
   5    1    9   C3   C3   HC    167.140
   2    1    5   C3   C3   C3     93.888
   7    1    9   C3   C3   HC     73.134
   2    1    7   C3   C3   C3    146.385
   2    1    9   C3   C3   HC     73.252
   1    2    3   C3   C3   C3     13.775
   2    3    4   C3   C3   C3    105.521
   2    3    6   C3   C3   C3    131.872
   2    3    8   C3   C3   HC    146.487
   4    3    6   C3   C3   C3    122.607
   4    3    8   C3   C3   HC     40.966
   6    3    8   C3   C3   HC     81.641
   3    4    5   C3   C3   C3     60.319
   1    5    4   C3   C3   C3    121.822
   3    6    7   C3   C3   C3     62.288
   1    7    6   C3   C3   C3    118.451
  11   10   13   Rh   Cl   Rh     89.977
  10   11   12   Cl   Rh   Cl     88.913
  11   12   13   Rh   Cl   Rh     91.555
  10   13   12   Cl   Rh   Cl     89.556
  15   14   18   C3   C3   C3    147.079
  15   14   20   C3   C3   C3     93.173
  15   14   22   C3   C3   HC     73.229
  18   14   20   C3   C3   C3    119.748
  18   14   22   C3   C3   HC     73.850
  20   14   22   C3   C3   HC    166.403
  14   15   16   C3   C3   C3     13.735
  15   16   17   C3   C3   C3    132.619
  15   16   19   C3   C3   C3    104.971
  15   16   21   C3   C3   HC    151.473
  17   16   19   C3   C3   C3    122.410
  17   16   21   C3   C3   HC     75.908
  19   16   21   C3   C3   HC     46.502
  16   17   18   C3   C3   C3     62.034
  14   18   17   C3   C3   C3    118.691
  16   19   20   C3   C3   C3     60.376
  14   20   19   C3   C3   C3    121.561


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


CHIRAL ATOMS
  22   14   20   19    179.974
  22   14   20   19    179.974
  22   14   20   19    179.974
  22   14   20   19    179.974