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Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate
Bis(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate
ID: BP-12202
CAS:99326-34-8
Supplier:BroadPharm

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SMILES:C1CC=CCCC=C1.C1CC=CCCC=C1.C(S(=O)(=O)[O-])(F)(F)F.[Rh+]	
FORMULA: C17H24F3O3RhS
MASS: 468.3364
EXACT MASS: 468.0453293
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.9862     0.0000 
   C   3    1.8598     1.0418     0.0000 
   C   4    2.4213     1.8679     0.9655     0.0000 
   C   5    2.7013     2.4904     1.8451     1.0005     0.0000 
   C   6    2.4899     2.6641     2.3948     1.8253     1.0103     0.0000 
   C   7    1.8526     2.3925     2.5550     2.3655     1.8787     1.0394 
   C   8    1.0141     1.8222     2.3655     2.5550     2.4358     1.8665 
   C   9    0.0000     0.9862     1.8598     2.4213     2.7013     2.4899 
   C  10    0.9862     0.0000     1.0418     1.8679     2.4904     2.6641 
   C  11    1.0141     1.8222     2.3655     2.5550     2.4358     1.8665 
   C  12    1.8598     1.0418     0.0000     0.9655     1.8451     2.3948 
   C  13    1.8526     2.3925     2.5550     2.3655     1.8787     1.0394 
   C  14    2.4213     1.8679     0.9655     0.0000     1.0005     1.8253 
   C  15    2.4899     2.6641     2.3948     1.8253     1.0103     0.0000 
   C  16    2.7013     2.4904     1.8451     1.0005     0.0000     1.0103 
   C  17    5.3156     6.2650     6.8243     6.7792     6.1986     5.2018 
   S  18    6.0565     7.0315     7.6767     7.7104     7.1865     6.2025 
   O  19    6.6072     7.5931     8.3219     8.4450     7.9949     7.0339 
   O  20    5.6180     6.6038     7.3351     7.4744     7.0534     6.1080 
   O  21    7.1670     8.1323     8.7278     8.6926     8.0959     7.0932 
   F  22    5.1343     6.0267     6.4555     6.2855     5.6061     4.5961 
   F  23    6.0299     6.9478     7.4182     7.2708     6.5956     5.5855 
   F  24    4.2944     5.2567     5.8699     5.9037     5.4132     4.4481 
  Rh  25    8.7971     9.7778    10.4414    10.4662     9.9071     8.9100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9655     0.0000 
   C   9    1.8526     1.0141     0.0000 
   C  10    2.3925     1.8222     0.9862     0.0000 
   C  11    0.9655     0.0000     1.0141     1.8222     0.0000 
   C  12    2.5550     2.3655     1.8598     1.0418     2.3655     0.0000 
   C  13    0.0000     0.9655     1.8526     2.3925     0.9655     2.5550 
   C  14    2.3655     2.5550     2.4213     1.8679     2.5550     0.9655 
   C  15    1.0394     1.8665     2.4899     2.6641     1.8665     2.3948 
   C  16    1.8787     2.4358     2.7013     2.4904     2.4358     1.8451 
   C  17    4.4148     4.4838     5.3156     6.2650     4.4838     6.8243 
   S  18    5.3611     5.3125     6.0565     7.0315     5.3125     7.6767 
   O  19    6.1351     5.9646     6.6072     7.5931     5.9646     8.3219 
   O  20    5.1837     4.9807     5.6180     6.6038     4.9807     7.3351 
   O  21    6.3276     6.3760     7.1670     8.1323     6.3760     8.7278 
   F  22    3.9396     4.2055     5.1343     6.0267     4.2055     6.4555 
   F  23    4.9188     5.1343     6.0299     6.9478     5.1343     7.4182 
   F  24    3.5651     3.5088     4.2944     5.2567     3.5088     5.8699 
  Rh  25    8.1086     8.0765     8.7971     9.7778     8.0765    10.4414 

              C  13      C  14      C  15      C  16      C  17      S  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.3655     0.0000 
   C  15    1.0394     1.8253     0.0000 
   C  16    1.8787     1.0005     1.0103     0.0000 
   C  17    4.4148     6.7792     5.2018     6.1986     0.0000 
   S  18    5.3611     7.7104     6.2025     7.1865     1.0711     0.0000 
   O  19    6.1351     8.4450     7.0339     7.9949     2.0602     1.0168 
   O  20    5.1837     7.4744     6.1080     7.0534     1.4857     0.8781 
   O  21    6.3276     8.6926     7.0932     8.0959     1.9138     1.1741 
   F  22    3.9396     6.2855     4.5961     5.6061     0.9594     1.9874 
   F  23    4.9188     7.2708     5.5855     6.5956     0.9286     1.4550 
   F  24    3.5651     5.9037     4.4481     5.4132     1.0534     1.8114 
  Rh  25    8.1086    10.4662     8.9100     9.9071     3.7086     2.7655 

              O  19      O  20      O  21      F  22      F  23      F  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    0.9896     0.0000 
   O  21    1.4399     1.9555     0.0000 
   F  22    2.9984     2.4322     2.5670     0.0000 
   F  23    2.4322     2.1908     1.6563     0.9897     0.0000 
   F  24    2.5858     1.6855     2.8758     1.3836     1.9144     0.0000 
  Rh  25    2.2827     3.2282     1.8439     4.4108     3.4855     4.5762 

             Rh  25
              -----------
  Rh  25    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
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   S  18    0.0000000000
   O  19    0.0000000000
   O  20    0.0000000000
   O  21   -1.0000000000
   F  22    0.0000000000
   F  23    0.0000000000
   F  24    0.0000000000
  Rh  25    0.0000000000


BOND ANGLES
   2    1    8   C3   C3   C2    131.278
   1    2    3   C3   C3   C2    132.985
   2    3    4   C3   C2   C2    137.015
   3    4    5   C2   C2   C3    139.609
   4    5    6   C2   C3   C3    130.391
   5    6    7   C3   C3   C2    132.852
   6    7    8   C3   C2   C2    137.148
   1    8    7   C3   C2   C2    138.722
  10    9   11   C3   C3   C2    131.278
   9   10   12   C3   C3   C2    132.985
   9   11   13   C3   C2   C2    138.722
  10   12   14   C3   C2   C2    137.015
  11   13   15   C2   C2   C3    137.148
  12   14   16   C2   C2   C3    139.609
  13   15   16   C2   C3   C3    132.852
  14   16   15   C2   C3   C3    130.391
  22   17   23    F   C3    F     63.206
  22   17   24    F   C3    F     86.716
  18   17   22  Sac   C3    F    156.300
  23   17   24    F   C3    F    149.921
  18   17   23  Sac   C3    F     93.094
  18   17   24  Sac   C3    F    116.984
  17   18   19   C3  Sac   O2    161.294
  17   18   20   C3  Sac   O2     98.833
  17   18   21   C3  Sac   O-    116.868
  19   18   20   O2  Sac   O2     62.461
  19   18   21   O2  Sac   O-     81.838
  20   18   21   O2  Sac   O-    144.299


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