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1,1'-Bis(di-i-propylphosphino)ferrocene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
1,1'-Bis(di-i-propylphosphino)ferrocene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate
ID: BP-12201
CAS:157772-65-1
Supplier:BroadPharm

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SMILES:[B-](F)(F)(F)F.P([C]1[CH][CH][CH][CH]1)(C(C)C)C(C)C.P([C]1[CH][CH][CH][CH]1)(C(C)C)C(C)C.C1=CCCC=CCC1.[Fe].[Rh+]	
FORMULA: C30H48BF4FeP2Rh
MASS: 716.2048
EXACT MASS: 716.1664846
TOTAL SPIN: 11
INTERATOMIC DISTANCES

              B   1      P   2      P   3      C   4      C   5      F   6
              ------------------------------------------------------------------
   B   1    0.0000 
   P   2    4.2858     0.0000 
   P   3    4.2043     3.6709     0.0000 
   C   4    3.4984     3.0990     0.8019     0.0000 
   C   5    3.5029     0.8309     3.1462     2.4760     0.0000 
   F   6    0.8135     3.5329     4.0184     3.2485     2.7811     0.0000 
   F   7    0.7955     4.1101     3.4719     2.8086     3.2870     1.1584 
   F   8    0.8309     4.6112     4.9900     4.2586     3.8930     1.1417 
   F   9    0.8133     5.0670     4.5615     3.9333     4.2691     1.6265 
   C  10    8.0055     4.7177     4.4264     4.7666     5.0348     7.4944 
   C  11    6.0239     3.1084     2.6360     2.8361     3.2235     5.5300 
   C  12    6.0391     2.5914     3.1618     3.1757     2.8966     5.4588 
   C  13    8.0169     4.3943     4.7583     4.9761     4.8320     7.4420 
   C  14    4.5250     0.8185     4.4668     3.8588     1.4245     3.7262 
   C  15    4.9314     0.8248     3.5475     3.1298     1.4380     4.2190 
   C  16    4.3540     4.4465     0.8130     1.4043     3.8709     4.3172 
   C  17    4.8924     3.5893     0.8262     1.3940     3.2354     4.6154 
  Fe  18    2.1008     2.5413     2.4993     1.7000     1.7118     1.6314 
  Rh  19    4.2923     1.8979     1.8888     1.5611     1.6447     3.7689 
   C  20    7.4865     4.5831     3.7024     4.1263     4.7632     7.0362 
   C  21    6.6769     3.9748     2.9122     3.3110     4.0632     6.2413 
   C  22    6.7330     2.9020     4.0459     4.0383     3.4007     6.1010 
   C  23    7.5759     3.7329     4.6801     4.7663     4.2540     6.9520 
   C  24    5.3416     1.4154     5.0489     4.5091     2.1746     4.5394 
   C  25    4.9003     1.4323     2.8169     2.5209     1.6483     4.2722 
   C  26    5.7097     1.4472     4.2774     3.9252     2.2086     4.9716 
   C  27    5.1622     5.0812     1.4284     2.1643     4.5747     5.1467 
   C  28    3.8187     4.7085     1.4137     1.6283     4.0311     3.9165 
   C  29    4.0699     1.4466     4.8029     4.1092     1.6595     3.2564 
   C  30    5.6352     4.3509     1.4362     2.1618     4.0536     5.4094 
   C  31    4.9616     2.8993     1.4544     1.6315     2.6915     4.5530 
   C  32    2.7068     3.6470     1.5453     1.0259     2.8882     2.6568 
   C  33    2.8132     1.5606     2.8642     2.1058     0.7309     2.1350 
   C  34    2.7758     1.6353     3.7821     3.0130     1.0739     1.9785 
   C  35    2.8351     2.8715     1.4857     0.6970     2.1344     2.5526 
   C  36    1.7845     3.9206     2.5224     1.9333     3.0975     1.9124 
   C  37    1.8297     2.6194     3.9681     3.1662     1.9504     1.0166 
   C  38    2.1082     3.2401     2.1073     1.3920     2.4289     1.9426 
   C  39    2.0938     2.1945     3.2503     2.4505     1.4127     1.3744 

              F   7      F   8      F   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.6265     0.0000 
   F   9    1.1417     1.1584     0.0000 
   C  10    7.4466     8.6292     8.5877     0.0000 
   C  11    5.4650     6.6594     6.6056     1.9834     0.0000 
   C  12    5.5656     6.6004     6.6890     2.1449     0.8166     0.0000 
   C  13    7.5207     8.5837     8.6520     0.8166     2.1449     1.9834 
   C  14    4.4867     4.7107     5.3326     5.3071     3.8398     3.2411 
   C  15    4.6593     5.3290     5.6840     3.9174     2.4307     1.8209 
   C  16    3.5733     5.1742     4.5720     4.9753     3.3219     3.9160 
   C  17    4.1958     5.6481     5.3107     3.6084     1.8928     2.5204 
  Fe  18    1.6636     2.7359     2.7552     5.9106     3.9326     3.9438 
  Rh  19    3.7880     4.9023     4.9171     3.7269     1.7644     1.7817 
   C  20    6.8801     8.1548     8.0205     0.8496     1.5463     2.0213 
   C  21    6.0648     7.3540     7.2048     1.5235     0.8666     1.5638 
   C  22    6.3140     7.2386     7.4190     1.9926     1.5757     0.8840 
   C  23    7.1397     8.0905     8.2523     1.5379     2.0654     1.6015 
   C  24    5.3079     5.5012     6.1507     5.2053     4.0026     3.2937 
   C  25    4.5011     5.4118     5.5943     3.3894     1.6765     1.2484 
   C  26    5.4752     6.0577     6.4774     3.7824     2.6954     1.9287 
   C  27    4.3752     5.9867     5.3380     4.8512     3.4542     4.1561 
   C  28    3.0235     4.6495     3.9269     5.7702     4.0440     4.5701 
   C  29    4.1702     4.1297     4.8827     6.1149     4.5550     4.0158 
   C  30    4.9079     6.4122     5.9952     3.4151     2.0993     2.8667 
   C  31    4.3469     5.6522     5.4875     3.1375     1.2167     1.7137 
   C  32    1.9458     3.5181     3.0173     5.7897     3.8613     4.1689 
   C  33    2.5587     3.2703     3.5614     5.4513     3.5394     3.3599 
   C  34    2.7850     3.0007     3.5842     6.1086     4.2787     3.9702 
   C  35    2.1859     3.5770     3.3253     5.2810     3.3087     3.5122 
   C  36    0.9964     2.6126     2.0399     6.6783     4.7173     4.9289 
   C  37    2.0041     2.0005     2.6429     6.8996     4.9911     4.7929 
   C  38    1.4270     2.8831     2.5641     6.0412     4.0657     4.2329 
   C  39    1.9692     2.5031     2.8730     6.2065     4.2748     4.1274 

              C  13      C  14      C  15      C  16      C  17     Fe  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.8914     0.0000 
   C  15    3.5712     1.4230     0.0000 
   C  16    5.3902     5.2296     4.3566     0.0000 
   C  17    3.9737     4.4075     3.2833     1.4295     0.0000 
  Fe  18    5.9181     3.0575     3.0152     2.9588     3.0152     0.0000 
  Rh  19    3.7351     2.7164     1.6597     2.6997     1.6923     2.1917 
   C  20    1.5544     5.2604     3.8380     4.1945     2.8763     5.4191 
   C  21    2.0039     4.7038     3.2901     3.4533     2.0898     4.6184 
   C  22    1.5063     3.3860     2.0772     4.7971     3.3927     4.6639 
   C  23    0.8148     4.1634     2.9100     5.3860     3.9578     5.4978 
   C  24    4.6822     0.8221     1.6322     5.8382     4.8800     3.8541 
   C  25    3.1993     2.1853     0.8429     3.6297     2.4700     2.8419 
   C  26    3.2804     1.6635     0.8398     5.0905     3.9135     3.8429 
   C  27    5.3737     5.8845     4.8889     0.8312     1.6669     3.7789 
   C  28    6.1504     5.4436     4.7550     0.8248     2.1778     2.7945 
   C  29    5.7246     0.8454     2.2004     5.5121     4.8760     2.9701 
   C  30    3.9337     5.1683     3.9592     1.6565     0.8420     3.8308 
   C  31    3.3615     3.7133     2.4940     2.2036     0.8485     2.9226 
   C  32    5.9992     4.3116     3.8675     1.6666     2.3198     1.4743 
   C  33    5.3365     2.0686     2.1228     3.5027     3.1371     0.9954 
   C  34    5.8966     1.7493     2.4127     4.3986     4.0508     1.6167 
   C  35    5.4108     3.5583     3.0854     1.9597     2.0721     1.0197 
   C  36    6.8294     4.4556     4.3175     2.5776     3.2845     1.3984 
   C  37    6.7576     2.7290     3.3655     4.4404     4.4136     1.4839 
   C  38    6.1550     3.8205     3.6036     2.3792     2.7856     0.8056 
   C  39    6.1059     2.5175     2.8484     3.7699     3.6672     0.8358 

             Rh  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Rh  19    0.0000 
   C  20    3.2930     0.0000 
   C  21    2.5272     0.8166     0.0000 
   C  22    2.5784     2.2263     2.0793     0.0000 
   C  23    3.3732     2.0800     2.2558     0.8542     0.0000 
   C  24    3.2051     5.2911     4.8390     3.2181     3.9006     0.0000 
   C  25    0.9627     3.1715     2.5427     1.8332     2.6808     2.4749 
   C  26    2.4007     3.8878     3.4922     1.7986     2.5212     1.4232 
   C  27    3.2400     4.0227     3.3741     5.0100     5.4942     6.4389 
   C  28    3.1479     5.0030     4.2467     5.4538     6.0934     6.1230 
   C  29    3.2258     6.0220     5.4214     4.2183     5.0051     1.4441 
   C  30    2.4614     2.5965     1.9323     3.6750     4.0889     5.5836 
   C  31    1.0487     2.5333     1.7187     2.5966     3.2300     4.1155 
   C  32    2.4650     5.1345     4.3221     5.0158     5.7673     5.0502 
   C  33    1.8019     5.0820     4.3277     3.9684     4.8208     2.8595 
   C  34    2.6177     5.8231     5.1051     4.4468     5.2962     2.5665 
   C  35    1.7537     4.6953     3.8795     4.3308     5.1128     4.2804 
   C  36    3.1586     6.0578     5.2418     5.7360     6.5280     5.2519 
   C  37    3.2443     6.5322     5.7712     5.3478     6.2017     3.5351 
   C  38    2.4550     5.4573     4.6413     5.0278     5.8281     4.5999 
   C  39    2.5166     5.8095     5.0392     4.7377     5.5906     3.3389 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.4634     0.0000 
   C  27    4.1043     5.5618     0.0000 
   C  28    4.1090     5.5399     1.4342     0.0000 
   C  29    2.8787     2.5087     6.2310     5.6047     0.0000 
   C  30    3.1206     4.5044     1.4421     2.4812     5.6791     0.0000 
   C  31    1.6603     3.0806     2.5154     2.8676     4.2665     1.4684 
   C  32    3.3861     4.6983     2.4926     1.3308     4.3699     2.9779 
   C  33    2.1458     2.9223     4.2681     3.5339     2.0755     3.9785 
   C  34    2.7219     3.0783     5.1773     4.3645     1.4037     4.8909 
   C  35    2.6370     3.9184     2.7697     1.9250     3.6800     2.8568 
   C  36    3.9926     5.1564     3.3791     2.0450     4.3251     3.9553 
   C  37    3.5583     4.0665     5.2624     4.2195     2.2407     5.2479 
   C  38    3.2730     4.4432     3.2102     2.0705     3.7733     3.5308 
   C  39    2.9167     3.6165     4.5807     3.6303     2.2614     4.5037 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.6569     0.0000 
   C  33    2.7700     2.2989     0.0000 
   C  34    3.6336     3.0724     0.9220     0.0000 
   C  35    2.1629     0.7849     1.6095     2.4640     0.0000 
   C  36    3.5432     0.9775     2.3923     2.9317     1.4200     0.0000 
   C  37    4.1681     2.8895     1.4524     1.0004     2.5008     2.4391 
   C  38    2.9253     0.7454     1.7540     2.4204     0.7625     0.7211 
   C  39    3.4202     2.3080     0.7709     0.8589     1.8114     2.0768 

              C  37      C  38      C  39
              ---------------------------------
   C  37    0.0000 
   C  38    2.1504     0.0000 
   C  39    0.7513     1.6099     0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   P   2    0.0000000000
   P   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   F   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   F   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
  Fe  18    0.0000000000
  Rh  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
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000


BOND ANGLES
   6    1    7    F   B3    F     92.091
   6    1    8    F   B3    F     87.932
   6    1    9    F   B3    F    177.504
   7    1    8    F   B3    F    179.974
   7    1    9    F   B3    F     90.404
   8    1    9    F   B3    F     89.573
   5    2   14   C3    P   C3    119.448
   5    2   15   C3    P   C3    120.577
  14    2   15   C3    P   C3    119.975
   4    3   16   C3    P   C3    120.817
   4    3   17   C3    P   C3    117.790
  16    3   17   C3    P   C3    121.394
   3    4   32    P   C3   C3    114.902
   3    4   35    P   C3   C3    164.749
  32    4   35   C3   C3   C3     49.848
   2    5   33    P   C3   C3    175.492
   2    5   34    P   C3   C3    117.729
  33    5   34   C3   C3   C3     57.763
  13   10   20   C2   C2   C3    137.781
  12   11   21   C2   C2   C3    136.557
  11   12   22   C2   C2   C3    135.765
  10   13   23   C2   C2   C3    141.023
   2   14   24    P   C3   C3    119.237
   2   14   29    P   C3   C3    120.770
  24   14   29   C3   C3   C3    119.993
   2   15   25    P   C3   C3    118.379
   2   15   26    P   C3   C3    120.776
  25   15   26   C3   C3   C3    120.846
   3   16   27    P   C3   C3    120.630
   3   16   28    P   C3   C3    119.349
  27   16   28   C3   C3   C3    120.021
   3   17   30    P   C3   C3    118.848
   3   17   31    P   C3   C3    120.557
  30   17   31   C3   C3   C3    120.596
  10   20   21   C2   C3   C3    132.219
  11   21   20   C2   C3   C3    133.443
  12   22   23   C2   C3   C3    134.235
  13   23   22   C2   C3   C3    128.977
   4   32   36   C3   C3   C3    149.597
   5   33   39   C3   C3   C3    140.318
   5   34   37   C3   C3   C3    140.163
   4   35   38   C3   C3   C3    144.978
  32   36   38   C3   C3   C3     49.268
  34   37   39   C3   C3   C3     56.598
  35   38   36   C3   C3   C3    146.310
  33   39   37   C3   C3   C3    145.159


TORSION ANGLES
  32    4    3   16      0.026
  32    4    3   17    179.974
  35    4    3   16      0.026
  35    4    3   17    179.974
  33    5    2   14      0.026
  33    5    2   15    179.974
  34    5    2   14      0.026
  34    5    2   15    179.974
  12   11   21   20      0.026
  22   12   11   21      0.026
  23   13   10   20      0.026
  24   14    2    5    179.974
  24   14    2   15      0.026
  29   14    2    5      0.026
  29   14    2   15    179.974
  25   15    2    5      0.026
  25   15    2   14    179.974
  26   15    2    5    179.974
  26   15    2   14      0.026
  27   16    3    4    179.974
  27   16    3   17      0.026
  28   16    3    4      0.026
  28   16    3   17    179.974
  30   17    3    4    179.974
  30   17    3   16      0.026
  31   17    3    4      0.026
  31   17    3   16    179.974
  21   20   10   13      0.026
  11   21   20   10      0.026
  12   22   23   13      0.026
  22   23   13   10      0.026
  36   32    4    3    179.974
  36   32    4   35      0.026
  39   33    5    2      0.026
  39   33    5   34      0.026
  37   34    5    2    179.974
  37   34    5   33      0.026
  38   35    4    3      0.026
  38   35    4   32      0.026
  38   36   32    4      0.026
  39   37   34    5      0.026
  36   38   35    4      0.026
  37   39   33    5      0.026
  34   37   39   33      0.026
  35   38   36   32      0.026
  23   22   12   11      0.026