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(+)-1,1'-bis(2R,4R)-2,4-diethylphosphotano)ferrocene (1,5-cyclooctadien)rhodium (I) tetrafluoroborate
(+)-1,1'-bis(2R,4R)-2,4-diethylphosphotano)ferrocene (1,5-cyclooctadien)rhodium (I) tetrafluoroborate 
ID: BP-12165
CAS:268220-96-8
Supplier:BroadPharm

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SMILES:P1([C]2[CH][CH][CH][CH]2)[C@@H](C[C@H]1CC)CC.P1([C]2[CH][CH][CH][CH]2)[C@@H](C[C@H]1CC)CC.C1CC=CCCC=C1.[B-](F)(F)(F)F.[Fe].[Rh+]	
FORMULA: C32H48BF4FeP2Rh
MASS: 740.2262
EXACT MASS: 740.1664846
TOTAL SPIN: 11
INTERATOMIC DISTANCES

              P   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   C   2    0.8031     0.0000 
   C   3    0.8552     1.5017     0.0000 
   C   4    0.8759     1.5790     1.2242     0.0000 
   C   5    1.5523     1.0295     2.3925     1.9506     0.0000 
   C   6    1.4982     0.7097     2.2040     2.1895     0.7760     0.0000 
   C   7    1.2242     2.0257     0.8759     0.8552     2.6683     2.7215 
   C   8    1.6464     2.1364     0.8329     2.0264     3.1172     2.7859 
   C   9    1.6346     2.1689     2.0693     0.8489     2.1546     2.6349 
   C  10    2.5249     1.9345     3.3607     2.8677     0.9730     1.4064 
   C  11    2.1037     1.3866     2.8821     2.6409     0.7371     0.7414 
   C  12    2.3765     2.9661     1.5216     2.5148     3.9078     3.6365 
   C  13    2.0023     2.2955     2.6278     1.4346     1.9259     2.5742 
   P  14    3.6724     3.0998     3.7683     4.5483     3.6461     2.8780 
   C  15    3.1496     2.4801     3.4112     4.0139     2.8930     2.1444 
   C  16    4.5965     4.0137     4.6735     5.4724     4.5025     3.7476 
   C  17    3.7707     3.3479     3.6724     4.6280     4.0715     3.2974 
   C  18    2.8752     2.1158     3.3118     3.6945     2.3040     1.6181 
   C  19    3.7841     3.0142     4.2182     4.5925     3.0704     2.4624 
   C  20    4.6754     4.2082     4.5965     5.5388     4.8534     4.0785 
   C  21    5.3597     4.7208     5.5030     6.2325     5.0842     4.3646 
   C  22    3.6951     3.4430     3.4096     4.4994     4.3075     3.5618 
   C  23    3.2482     2.4477     3.8120     3.9916     2.3090     1.8043 
   C  24    3.9652     3.1622     4.5582     4.6736     2.8821     2.4883 
   C  25    5.4899     4.7829     5.7501     6.3448     4.9845     4.3246 
   C  26    4.4393     4.2533     4.0553     5.2047     5.1440     4.4052 
   C  27    3.6955     4.1195     2.8689     3.9857     5.1324     4.7035 
   C  28    2.9019     3.3003     2.0973     3.2634     4.3159     3.8836 
   C  29    4.4311     4.7704     3.6356     4.7939     5.7976     5.2989 
   C  30    2.6415     2.8388     1.9895     3.2131     3.8673     3.3244 
   C  31    4.7687     4.9845     4.0402     5.2470     6.0106     5.4321 
   C  32    3.1755     3.1855     2.6578     3.8567     4.1798     3.5329 
   C  33    4.6922     4.7781     4.0580     5.2821     5.7814     5.1380 
   C  34    4.0460     4.0358     3.5090     4.7174     5.0143     4.3397 
   B  35    4.2123     3.5049     5.0021     4.6466     2.7074     2.8266 
   F  36    4.9937     4.2602     5.7619     5.4617     3.5152     3.5641 
   F  37    4.5622     3.9320     5.3923     4.8653     3.0110     3.3081 
   F  38    4.0206     3.2488     4.7403     4.5890     2.6539     2.5396 
   F  39    3.4702     2.8046     4.2833     3.8600     1.9373     2.1658 
  Fe  40    2.5024     1.7020     3.1541     3.1938     1.4679     1.0114 
  Rh  41    1.8892     1.5596     1.8720     2.7466     2.4641     1.7644 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4454     0.0000 
   C   9    1.5267     2.8542     0.0000 
   C  10    3.6253     4.0634     2.9063     0.0000 
   C  11    3.2948     3.5106     2.8917     0.7269     0.0000 
   C  12    1.7297     0.8716     3.2558     4.8704     4.3507     0.0000 
   C  13    2.2258     3.4496     0.7517     2.4705     2.6327     3.9382 
   P  14    4.6261     3.6783     5.2503     3.9217     3.2372     4.4119 
   C  15    4.2223     3.5015     4.6486     3.1070     2.4342     4.3155 
   C  16    5.5372     4.5286     6.1705     4.6776     4.0300     5.2155 
   C  17    4.5483     3.3980     5.4005     4.4997     3.7844     4.0226 
   C  18    4.0436     3.5763     4.2345     2.3981     1.7582     4.4339 
   C  19    4.9563     4.4413     5.0971     2.9347     2.4221     5.2859 
   C  20    5.4724     4.3041     6.2988     5.1718     4.4814     4.8906 
   C  21    6.3562     5.4000     6.8897     5.1136     4.5293     6.1008 
   C  22    4.2680     2.9655     5.3198     4.8814     4.1545     3.4608 
   C  23    4.4625     4.1807     4.4097     2.0905     1.6184     5.0497 
   C  24    5.1862     4.9362     5.0278     2.4393     2.1504     5.8049 
   C  25    6.5713     5.7570     6.9324     4.8625     4.3567     6.5141 
   C  26    4.8813     3.4939     6.0412     5.7317     5.0049     3.8278 
   C  27    3.2341     2.0491     4.7558     6.0522     5.4445     1.5112 
   C  28    2.5744     1.2653     4.0668     5.2321     4.6243     0.9737 
   C  29    4.0699     2.8032     5.5830     6.6825     6.0379     2.3612 
   C  30    2.7027     1.2586     4.0586     4.7195     4.0601     1.5350 
   C  31    4.5950     3.2207     6.0691     6.8370     6.1551     2.9608 
   C  32    3.4430     2.0246     4.7049     4.9359     4.2325     2.3553 
   C  33    4.7277     3.2910     6.1259     6.5398     5.8331     3.2428 
   C  34    4.2657     2.8263     5.5663     5.7316     5.0166     3.0025 
   B  35    5.3730     5.6119     4.6839     1.7903     2.1201     6.4622 
   F  36    6.1719     6.3333     5.5130     2.6159     2.8903     7.1939 
   F  37    5.6510     6.0680     4.7606     2.0382     2.5680     6.8926 
   F  38    5.2310     5.2592     4.7747     1.9176     1.9490     6.1271 
   F  39    4.6048     4.9365     3.8817     0.9941     1.4281     5.7704 
  Fe  40    3.7265     3.6368     3.5744     1.3939     0.8012     4.5062 
  Rh  41    2.7348     1.8630     3.5216     3.1565     2.4462     2.6822 

              C  13      P  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   P  14    5.3777     0.0000 
   C  15    4.6991     0.8218     0.0000 
   C  16    6.2792     0.9241     1.6105     0.0000 
   C  17    5.6381     0.8448     1.5425     1.2521     0.0000 
   C  18    4.1877     1.5581     0.7383     2.2803     2.2594     0.0000 
   C  19    4.9908     1.6323     1.0796     1.9927     2.4708     0.9127 
   C  20    6.5037     1.2521     2.0731     0.8448     0.9241     2.8066 
   C  21    6.9339     1.7370     2.2433     0.8904     2.1363     2.7849 
   C  22    5.6625     1.6408     2.2014     2.0469     0.8347     2.8502 
   C  23    4.2340     2.1741     1.4025     2.7384     2.9442     0.7483 
   C  24    4.7767     2.6120     1.9522     2.9694     3.4386     1.4388 
   C  25    6.8896     2.1086     2.3502     1.4906     2.7101     2.7066 
   C  26    6.4299     2.3264     2.9885     2.4647     1.4829     3.6683 
   C  27    5.4191     4.5759     4.7491     5.1998     3.9481     5.0812 
   C  28    4.6962     3.9649     4.0464     4.6711     3.4287     4.3235 
   C  29    6.2282     4.7138     5.0248     5.2096     3.9862     5.4562 
   C  30    4.5942     3.0991     3.2101     3.8111     2.5749     3.5409 
   C  31    6.6674     4.3901     4.8219     4.7613     3.5976     5.3417 
   C  32    5.1740     2.5802     2.8822     3.1708     1.9191     3.3618 
   C  33    6.6622     3.7384     4.2518     4.0272     2.9158     4.8326 
   C  34    6.0441     2.8891     3.3804     3.2543     2.0850     3.9621 
   B  35    4.1860     4.2887     3.5163     4.7733     5.0588     2.8156 
   F  36    5.0110     4.6062     3.8987     4.9503     5.4211     3.2637 
   F  37    4.1690     5.0625     4.2747     5.5736     5.8138     3.5569 
   F  38    4.3859     3.5244     2.7833     3.9636     4.3195     2.1253 
   F  39    3.3921     4.1028     3.2894     4.7191     4.8032     2.5528 
  Fe  40    3.3936     2.5472     1.7265     3.2838     3.1841     1.0055 
  Rh  41    3.7999     1.8968     1.6388     2.8027     1.8822     1.8058 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.7223     0.0000 
   C  21    2.2148     1.5296     0.0000 
   C  22    3.2189     1.4814     2.9070     0.0000 
   C  23    0.8467     3.3824     3.0524     3.5808     0.0000 
   C  24    0.9964     3.7174     3.0647     4.1501     0.7556     0.0000 
   C  25    1.9370     2.2628     0.8000     3.5278     2.7730     2.6001 
   C  26    3.9533     1.6917     3.2213     0.8506     4.3856     4.9152 
   C  27    5.8137     4.6569     6.0786     3.1848     5.7871     6.5176 
   C  28    5.0924     4.2255     5.5607     2.7489     5.0136     5.7528 
   C  29    6.1043     4.5618     6.0561     3.1640     6.1894     6.8911 
   C  30    4.2704     3.3985     4.7013     1.9402     4.2549     4.9790 
   C  31    5.8923     4.0422     5.5664     2.7636     6.0887     6.7497 
   C  32    3.9614     2.6608     4.0509     1.1796     4.1070     4.7813 
   C  33    5.3001     3.2779     4.8070     2.0978     5.5797     6.2015 
   C  34    4.4325     2.5672     4.0766     1.2529     4.7087     5.3293 
   B  35    2.7808     5.4756     4.8990     5.6621     2.1173     1.8361 
   F  36    2.9983     5.7163     4.9263     6.0947     2.5189     2.0022 
   F  37    3.5823     6.2639     5.7054     6.3834     2.8887     2.6431 
   F  38    1.9722     4.6847     4.0746     4.9678     1.3870     1.0121 
   F  39    2.7808     5.3391     4.9885     5.3180     1.9808     2.0004 
  Fe  40    1.6221     3.7992     3.7408     3.6683     0.8420     1.4798 
  Rh  41    2.6133     2.7928     3.6328     1.8836     2.4982     3.2338 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.9400     0.0000 
   C  27    6.6424     3.2021     0.0000 
   C  28    6.0647     2.9748     0.8207     0.0000 
   C  29    6.6915     2.9512     0.8617     1.5385     0.0000 
   C  30    5.1984     2.3078     1.5448     0.8663     1.9862     0.0000 
   C  31    6.2517     2.3647     1.5726     2.0242     0.8241     2.1504 
   C  32    4.6186     1.4861     2.0290     1.5751     2.1504     0.8241 
   C  33    5.5132     1.5879     2.0875     2.2693     1.5344     2.0702 
   C  34    4.7446     0.9737     2.2343     2.0863     2.0000     1.5703 
   B  35    4.3918     6.4839     7.4849     6.6712     8.0120     6.0275 
   F  36    4.3169     6.8861     8.1466     7.3419     8.6280     6.6553 
   F  37    5.1883     7.2160     8.0114     7.1916     8.5872     6.6024 
   F  38    3.5778     5.7707     7.0252     6.2265     7.4901     5.5227 
   F  39    4.5917     6.1607     6.8680     6.0485     7.4431     5.4588 
  Fe  40    3.5555     4.5127     5.4162     4.6113     5.9166     3.9352 
  Rh  41    3.9185     2.6974     3.2891     2.5193     3.7311     1.7644 

              C  31      C  32      C  33      C  34      B  35      F  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.9862     0.0000 
   C  33    0.8041     1.6056     0.0000 
   C  34    1.5140     0.8706     0.8724     0.0000 
   B  35    8.0249     6.0447     7.5895     6.7287     0.0000 
   F  36    8.5829     6.5968     8.0956     7.2256     0.8291     0.0000 
   F  37    8.6533     6.6881     8.2585     7.4077     0.8071     1.1621 
   F  38    7.4381     5.4520     6.9540     6.0849     0.8244     1.1448 
   F  39    7.5193     5.5622     7.1431     6.3001     0.8022     1.6313 
  Fe  40    5.9269     3.9507     5.5130     4.6618     2.1006     2.7307 
  Rh  41    3.7429     1.7892     3.3870     2.5763     4.2937     4.8970 

              F  37      F  38      F  39     Fe  40     Rh  41
              -------------------------------------------------------
   F  37    0.0000 
   F  38    1.6313     0.0000 
   F  39    1.1448     1.1621     0.0000 
  Fe  40    2.7461     1.6251     1.6507     0.0000 
  Rh  41    4.9105     3.7608     3.7783     2.1932     0.0000 



ATOMIC CHARGES
   P   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
   P  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
   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
   B  35    0.0000000000
   F  36    0.0000000000
   F  37    0.0000000000
   F  38    0.0000000000
   F  39    0.0000000000
  Fe  40    0.0000000000
  Rh  41    0.0000000000


BOND ANGLES
   3    1    4   C3    P   C3     90.000
   2    1    3   C3    P   C3    129.776
   2    1    4   C3    P   C3    140.224
   5    2    6   C3   C3   C3     48.856
   1    2    5    P   C3   C3    115.229
   1    2    6    P   C3   C3    164.084
   1    3    7    P   C3   C3     90.000
   1    3    8    P   C3   C3    154.496
   7    3    8   C3   C3   C3    115.504
   1    4    9    P   C3   C3    142.755
   1    4    7    P   C3   C3     90.000
   7    4    9   C3   C3   C3    127.245
   2    5   10   C3   C3   C3    150.039
   2    6   11   C3   C3   C3    145.692
   3    7    4   C3   C3   C3     90.000
   3    8   12   C3   C3   C3    126.414
   4    9   13   C3   C3   C3    127.245
   5   10   11   C3   C3   C3     48.802
   6   11   10   C3   C3   C3    146.612
  15   14   16   C3    P   C3    134.492
  15   14   17   C3    P   C3    135.508
  16   14   17   C3    P   C3     90.000
  14   15   18    P   C3   C3    174.245
  14   15   19    P   C3   C3    117.649
  18   15   19   C3   C3   C3     56.597
  14   16   20    P   C3   C3     90.000
  14   16   21    P   C3   C3    146.372
  20   16   21   C3   C3   C3    123.628
  14   17   22    P   C3   C3    155.338
  14   17   20    P   C3   C3     90.000
  20   17   22   C3   C3   C3    114.662
  15   18   23   C3   C3   C3    141.263
  15   19   24   C3   C3   C3    140.194
  16   20   17   C3   C3   C3     90.000
  16   21   25   C3   C3   C3    123.628
  17   22   26   C3   C3   C3    123.255
  18   23   24   C3   C3   C3    146.165
  19   24   23   C3   C3   C3     55.782
  28   27   29   C3   C3   C2    132.244
  27   28   30   C3   C3   C2    132.582
  27   29   31   C3   C2   C2    137.756
  28   30   32   C3   C2   C2    137.418
  29   31   33   C2   C2   C3    140.921
  30   32   34   C2   C2   C3    135.805
  31   33   34   C2   C3   C3    129.079
  32   34   33   C2   C3   C3    134.195
  36   35   37    F   B3    F     90.499
  36   35   38    F   B3    F     87.627
  36   35   39    F   B3    F    178.807
  37   35   38    F   B3    F    178.126
  37   35   39    F   B3    F     90.694
  38   35   39    F   B3    F     91.180


TORSION ANGLES
   4    1    3    7      0.026
   4    1    3    8    179.974
   2    1    3    7    179.974
   2    1    3    8      0.026
   3    1    4    9    179.974
   3    1    4    7      0.026
   2    1    4    9      0.026
   2    1    4    7    179.974
   6    2    5   10      0.026
   1    2    5   10    179.974
   5    2    6   11      0.026
   1    2    6   11      0.026
   1    3    7    4      0.026
   8    3    7    4    179.974
   1    3    8   12    179.974
   7    3    8   12      0.026
  16   14   15   18      0.026
  16   14   15   19      0.026
  17   14   15   18    179.974
  17   14   15   19    179.974
  15   14   16   20    179.974
  15   14   16   21      0.026
  17   14   16   20      0.026
  17   14   16   21    179.974
  15   14   17   22      0.026
  15   14   17   20    179.974
  16   14   17   22    179.974
  16   14   17   20      0.026
  14   15   18   23      0.026
  19   15   18   23      0.026
  14   15   19   24    179.974
  18   15   19   24      0.026
  14   16   20   17      0.026
  21   16   20   17    179.974
  14   16   21   25      0.026
  20   16   21   25    179.974
  14   17   22   26    179.974
  20   17   22   26      0.026
  15   18   23   24      0.026
  15   19   24   23      0.026
  14   17   20   16      0.026
  22   17   20   16    179.974
  18   23   24   19      0.026
   1    4    9   13      0.026
   7    4    9   13    179.974
   2    5   10   11      0.026
   2    6   11   10      0.026
   1    4    7    3      0.026
   9    4    7    3    179.974
   5   10   11    6      0.026
  29   27   28   30      0.026
  28   27   29   31      0.026
  27   28   30   32      0.026
  27   29   31   33      0.026
  28   30   32   34      0.026
  29   31   33   34      0.026
  30   32   34   33      0.026
  31   33   34   32      0.026
   3    1    2    5    179.974
   3    1    2    6    179.974
   4    1    2    5      0.026
   4    1    2    6      0.026


CHIRAL ATOMS
   4    1    2    6      0.026
   4    1    2    6      0.026
   4    1    2    6      0.026
   4    1    2    6      0.026
   4    1    2    6      0.026
   4    1    2    6      0.026