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(2R)-1-[(1R)-1-(Dicyclohexylphosphino)ethyl]-2-(diphenylphosphino)ferrocene
(2R)-1-[(1R)-1-(Dicyclohexylphosphino)ethyl]-2-(diphenylphosphino)ferrocene
ID: BP-12231
CAS:155806-35-2
Supplier:BroadPharm

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SMILES:[C]1([C]([C@H](P(C2CCCCC2)C2CCCCC2)C)[CH][CH][CH]1)P(c1ccccc1)c1ccccc1.[Fe].[CH]1[CH][CH][CH][CH]1	
FORMULA: C36H44FeP2
MASS: 594.5271
EXACT MASS: 594.2267622
TOTAL SPIN: 11
INTERATOMIC DISTANCES

              C   1      C   2      C   3      P   4      P   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6483     0.0000 
   C   3    1.0501     0.8650     0.0000 
   P   4    0.8786     1.4800     1.4362     0.0000 
   P   5    1.8811     1.5080     0.8598     2.2712     0.0000 
   C   6    1.5998     2.0529     1.6062     0.8810     2.2529     0.0000 
   C   7    1.5059     2.1539     2.2945     0.8775     3.1413     1.4504 
   C   8    2.3074     1.7432     1.4941     2.9110     0.8721     3.0537 
   C   9    2.5291     2.2936     1.4900     2.6701     0.8718     2.3489 
   C  10    1.2326     1.4755     0.8576     0.9884     1.4890     0.7722 
   C  11    1.0959     0.9212     1.7832     1.9156     2.3859     2.6945 
  Fe  12    1.6740     1.7817     2.5983     2.2471     3.2858     3.1202 
   C  13    1.4180     0.8334     1.5225     2.2889     1.8266     2.8843 
   C  14    1.8636     2.0632     1.3147     1.5009     1.6515     0.8728 
   C  15    2.3127     2.9558     2.9346     1.5217     3.7324     1.6415 
   C  16    1.7234     2.2940     2.7246     1.5221     3.5806     2.2802 
   C  17    2.3737     2.8922     2.4813     1.5280     3.0880     0.8763 
   C  18    2.0167     1.5200     2.2568     2.8932     2.5064     3.5633 
   C  19    2.2034     1.5565     1.7646     2.9846     1.5290     3.3592 
   C  20    3.3337     3.0099     2.2837     3.5367     1.5022     3.2065 
   C  21    2.6191     2.5971     1.7327     2.4649     1.5132     1.8855 
   C  22    3.1851     2.6325     2.2993     3.7353     1.5119     3.7627 
   C  23    2.6055     3.1672     3.6007     2.3286     4.4585     2.9805 
   C  24    3.1169     3.5600     2.9946     2.3279     3.4265     1.5200 
   C  25    2.7617     2.9388     2.1373     2.3219     2.2218     1.5222 
   C  26    3.0342     3.6817     3.7697     2.3350     4.5893     2.5326 
   C  27    3.0167     2.3711     2.6517     3.8351     2.3427     4.2442 
   C  28    4.0420     3.7963     3.0060     4.1028     2.3112     3.6126 
   C  29    3.4684     3.4693     2.6050     3.2197     2.3116     2.5134 
   C  30    3.7997     3.1879     3.0373     4.4507     2.3311     4.5753 
   C  31    3.2628     3.5693     2.8488     2.6252     3.0639     1.7442 
   C  32    3.7250     3.0786     3.1755     4.4883     2.6537     4.7786 
   C  33    4.1067     3.9961     3.1436     3.9785     2.6344     3.3357 
   C  34    3.1425     3.7600     4.0407     2.6407     4.8952     3.0797 
   C  35    3.3481     3.3550     4.2105     3.9053     4.8034     4.7848 
   C  36    3.0766     3.3799     4.1095     3.2889     4.8794     4.1310 
   C  37    2.5673     2.7481     3.5450     2.9778     4.2549     3.8561 
   C  38    2.6469     3.0436     3.6963     2.7368     4.5065     3.5516 
   C  39    3.3690     3.5136     4.3302     3.7775     5.0126     4.6532 

              C   7      C   8      C   9      C  10      C  11     Fe  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.7392     0.0000 
   C   9    3.5388     1.5255     0.0000 
   C  10    1.8363     2.2816     1.7109     0.0000 
   C  11    2.2717     2.4185     3.2034     2.2761     0.0000 
  Fe  12    2.2353     3.3567     4.0695     2.9010     0.9384     0.0000 
   C  13    2.8736     1.6321     2.6959     2.2708     0.8707     1.7758 
   C  14    2.2588     2.5174     1.5291     0.6310     2.8978     3.5303 
   C  15    0.8745     4.4237     3.9696     2.2848     3.1447     3.0715 
   C  16    0.8876     4.0216     4.1257     2.5011     2.0399     1.6523 
   C  17    1.6474     3.9120     3.0533     1.6364     3.4416     3.7175 
   C  18    3.3562     2.1414     3.3777     2.9875     1.1008     1.7334 
   C  19    3.7091     0.8678     2.3275     2.6222     1.9138     2.8125 
   C  20    4.4080     1.7573     0.8714     2.5823     3.8816     4.7878 
   C  21    3.2644     2.3167     0.8658     1.4915     3.5109     4.2765 
   C  22    4.5846     0.8896     1.7557     3.0009     3.2839     4.2187 
   C  23    1.5315     4.9007     4.9783     3.3169     2.8197     2.2272 
   C  24    2.5222     4.2929     3.1635     2.1458     4.2085     4.5589 
   C  25    2.9714     3.0793     1.7278     1.5293     3.7921     4.4250 
   C  26    1.5287     5.2436     4.8579     3.1645     3.7040     3.4189 
   C  27    4.5157     1.5351     3.0604     3.5092     2.5038     3.2959 
   C  28    4.9450     2.6440     1.5160     3.1157     4.6936     5.5770 
   C  29    3.9549     3.0362     1.5108     2.2904     4.3821     5.1350 
   C  30    5.2661     1.5435     2.6491     3.8047     3.6660     4.5633 
   C  31    3.0596     3.9312     2.6073     2.0946     4.3471     4.8554 
   C  32    5.2303     1.7818     3.1911     4.0141     3.3364     4.1571 
   C  33    4.7571     3.1802     1.7626     3.0091     4.9168     5.7368 
   C  34    1.7633     5.4431     5.2958     3.5866     3.5612     3.0648 
   C  35    3.7383     4.6798     5.6361     4.5789     2.4354     1.6809 
   C  36    2.8016     5.0330     5.5989     4.1800     2.6189     1.6894 
   C  37    2.7061     4.3180     5.0267     3.7595     1.9051     0.9722 
   C  38    2.1817     4.7590     5.1727     3.6683     2.4051     1.5592 
   C  39    3.4516     5.0103     5.8035     4.5662     2.6338     1.7340 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.8198     0.0000 
   C  15    3.7147     2.5128     0.0000 
   C  16    2.8233     3.0169     1.5282     0.0000 
   C  17    3.7255     1.5262     1.3361     2.5322     0.0000 
   C  18    0.7345     3.5494     4.2242     3.1277     4.3805     0.0000 
   C  19    1.0437     3.0169     4.4934     3.7963     4.2352     1.3466 
   C  20    3.2495     2.3633     4.8356     4.9739     3.8698     3.8573 
   C  21    3.1900     1.0166     3.5182     3.9861     2.4188     3.9142 
   C  22    2.4607     3.1015     5.2270     4.9047     4.5856     2.8593 
   C  23    3.6463     3.7838     1.7677     0.8821     3.0262     3.8685 
   C  24    4.3852     1.7756     2.1195     3.4058     0.8751     5.0770 
   C  25    3.6598     0.8987     3.0140     3.7962     1.7596     4.3940 
   C  26    4.3796     3.4032     0.8914     1.7666     2.1344     4.8045 
   C  27    1.6824     3.8932     5.3268     4.5050     5.1200     1.5895 
   C  28    4.1074     2.7398     5.2504     5.5978     4.1330     4.7334 
   C  29    4.0502     1.7191     4.0673     4.7351     2.8225     4.7689 
   C  30    2.7968     3.9621     5.9663     5.4800     5.4188     2.9863 
   C  31    4.3482     1.5341     2.8449     3.9406     1.5100     5.0738 
   C  32    2.4858     4.2967     6.0048     5.2981     5.6501     2.4604 
   C  33    4.4570     2.4988     4.9209     5.5005     3.6924     5.1395 
   C  34    4.3412     3.9430     1.5356     1.5228     2.8702     4.6424 
   C  35    3.0560     5.2092     4.4828     2.9554     5.3231     2.6182 
   C  36    3.4651     4.7681     3.3575     1.9153     4.4475     3.3423 
   C  37    2.7124     4.3778     3.4228     1.8947     4.3228     2.5293 
   C  38    3.2755     4.2334     2.7117     1.2947     3.8214     3.2919 
   C  39    3.3817     5.1847     4.1098     2.5990     5.0875     3.0730 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6249     0.0000 
   C  21    3.0422     1.5033     0.0000 
   C  22    1.5127     1.5144     2.6215     0.0000 
   C  23    4.6451     5.8343     4.7802     5.7851     0.0000 
   C  24    4.7516     3.8783     2.3753     4.8479     3.8638     0.0000 
   C  25    3.7153     2.3633     0.8780     3.4765     4.4985     1.5320 
   C  26    5.2376     5.7251     4.4056     6.0690     1.5289     2.8021 
   C  27    0.8871     3.1731     3.8393     1.7670     5.3181     5.6364 
   C  28    3.5116     0.8867     1.7343     2.3260     6.4307     3.9498 
   C  29    3.8237     1.7453     0.8723     3.1535     5.4860     2.4977 
   C  30    1.7533     2.3312     3.5148     0.8934     6.3472     5.7221 
   C  31    4.5204     3.2105     1.7522     4.3555     4.5161     0.8774 
   C  32    1.5221     3.0604     4.0383     1.5461     6.1314     6.0712 
   C  33    4.0326     1.5333     1.5176     3.0476     6.2824     3.3540 
   C  34    5.2941     6.1665     4.9596     6.3087     0.8751     3.6157 
   C  35    3.9530     6.2814     5.9233     5.4609     3.1147     6.1836 
   C  36    4.4994     6.3738     5.6559     5.9027     1.7210     5.3209 
   C  37    3.7297     5.7571     5.1864     5.1702     2.0762     5.1928 
   C  38    4.3189     5.9791     5.1574     5.6441     1.1058     4.6924 
   C  39    4.3574     6.5125     5.9876     5.8375     2.5779     5.9610 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.8686     0.0000 
   C  27    4.5595     6.0372     0.0000 
   C  28    2.4328     6.1389     4.0397     0.0000 
   C  29    1.0634     4.9289     4.5711     1.4991     0.0000 
   C  30    4.3686     6.7795     1.5242     3.0576     4.0255     0.0000 
   C  31    0.8797     3.6064     5.3825     3.1614     1.6736     5.2472 
   C  32    4.8422     6.7589     0.8714     3.8554     4.6601     0.8931 
   C  33    1.9328     5.7896     4.6691     0.8740     0.8723     3.8455 
   C  34    4.5293     0.8869     6.0236     6.6713     5.5704     6.9414 
   C  35    6.1050     4.5909     4.1170     7.1145     6.7893     5.5892 
   C  36    5.6107     3.2497     4.9309     7.1145     6.4700     6.2472 
   C  37    5.2574     3.5279     4.1187     6.5383     6.0320     5.4663 
   C  38    5.0520     2.6260     4.8518     6.6807     5.9482     6.0708 
   C  39    6.0638     4.0967     4.6355     7.3099     6.8360     6.0570 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    5.7042     0.0000 
   C  33    2.5068     4.5937     0.0000 
   C  34    4.3759     6.8059     6.4103     0.0000 
   C  35    6.5261     4.9697     7.3509     3.9758     0.0000 
   C  36    5.8364     5.8007     7.1646     2.5234     1.5557     0.0000 
   C  37    5.5985     4.9897     6.6681     2.9479     1.0682     0.8276 
   C  38    5.2335     5.7088     6.6738     1.9495     2.0296     0.6462 
   C  39    6.3928     5.5025     7.4629     3.4065     0.7316     0.8958 

              C  37      C  38      C  39
              ---------------------------------
   C  37    0.0000 
   C  38    1.0438     0.0000 
   C  39    0.8069     1.4725     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   P   4    0.0000000000
   P   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
  Fe  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
   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
   2    1    4   C3   C3    P    151.176
   2    1   11   C3   C3   C3     57.052
   4    1   11    P   C3   C3    151.772
   1    2    3   C3   C3   C3     86.630
   1    2   13   C3   C3   C3    146.004
   3    2   13   C3   C3   C3    127.367
   2    3    5   C3   C3    P    121.913
   2    3   10   C3   C3   C3    117.856
   5    3   10    P   C3   C3    120.230
   1    4    6   C3    P  Car    130.785
   1    4    7   C3    P  Car    118.082
   6    4    7  Car    P  Car    111.134
   3    5    8   C3    P   C3    119.233
   3    5    9   C3    P   C3    118.737
   8    5    9   C3    P   C3    122.031
   4    6   14    P  Car  Car    117.687
   4    6   17    P  Car  Car    120.801
  14    6   17  Car  Car  Car    121.512
   4    7   15    P  Car  Car    120.578
   4    7   16    P  Car  Car    119.146
  15    7   16  Car  Car  Car    120.275
   5    8   19    P   C3   C3    122.984
   5    8   22    P   C3   C3    118.221
  19    8   22   C3   C3   C3    118.796
   5    9   20    P   C3   C3    119.025
   5    9   21    P   C3   C3    121.124
  20    9   21   C3   C3   C3    119.851
   1   11   18   C3   C3   C3    133.288
   2   13   18   C3   C3   C3    151.544
   6   14   25  Car  Car  Car    118.459
   7   15   26  Car  Car  Car    119.918
   7   16   23  Car  Car  Car    119.855
   6   17   24  Car  Car  Car    120.423
  11   18   13   C3   C3   C3     52.113
   8   19   27   C3   C3   C3    122.030
   9   20   28   C3   C3   C3    119.143
   9   21   29   C3   C3   C3    120.735
   8   22   30   C3   C3   C3    119.921
  16   23   34  Car  Car  Car    120.135
  17   24   31  Car  Car  Car    119.001
  14   25   31  Car  Car  Car    119.237
  15   26   34  Car  Car  Car    119.426
  19   27   32   C3   C3   C3    119.898
  20   28   33   C3   C3   C3    121.103
  21   29   33   C3   C3   C3    120.893
  22   30   32   C3   C3   C3    119.864
  24   31   25  Car  Car  Car    121.369
  27   32   30   C3   C3   C3    119.492
  28   33   29   C3   C3   C3    118.275
  23   34   26  Car  Car  Car    120.390
  37   35   39   C3   C3   C3     49.013
  38   36   39   C3   C3   C3    144.975
  35   37   38   C3   C3   C3    147.888
  36   38   37   C3   C3   C3     52.447
  35   39   36   C3   C3   C3    145.678


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1   11    179.974
  13    2    1    4    179.974
  13    2    1   11      0.026
   5    3    2    1    179.974
   5    3    2   13      0.026
  10    3    2    1      0.026
  10    3    2   13    179.974
   6    4    1    2      0.026
   6    4    1   11    179.974
   7    4    1    2    179.974
   7    4    1   11      0.026
   8    5    3    2      0.026
   8    5    3   10    179.974
   9    5    3    2    179.974
   9    5    3   10      0.026
  14    6    4    1      0.026
  14    6    4    7    179.974
  17    6    4    1    179.974
  17    6    4    7      0.026
  15    7    4    1    179.974
  15    7    4    6      0.026
  16    7    4    1      0.026
  16    7    4    6    179.974
  19    8    5    3      0.026
  19    8    5    9    179.974
  22    8    5    3    179.974
  22    8    5    9      0.026
  20    9    5    3    179.974
  20    9    5    8      0.026
  21    9    5    3      0.026
  21    9    5    8    179.974
  18   11    1    2      0.026
  18   11    1    4    179.974
  18   13    2    1      0.026
  18   13    2    3    179.974
  25   14    6    4    179.974
  25   14    6   17      0.026
  26   15    7    4    179.974
  26   15    7   16      0.026
  23   16    7    4    179.974
  23   16    7   15      0.026
  24   17    6    4    179.974
  24   17    6   14      0.026
  13   18   11    1      0.026
  27   19    8    5    179.974
  27   19    8   22      0.026
  28   20    9    5    179.974
  28   20    9   21      0.026
  29   21    9    5    179.974
  29   21    9   20      0.026
  30   22    8    5    179.974
  30   22    8   19      0.026
  34   23   16    7      0.026
  31   24   17    6      0.026
  31   25   14    6      0.026
  34   26   15    7      0.026
  32   27   19    8      0.026
  33   28   20    9      0.026
  33   29   21    9      0.026
  32   30   22    8      0.026
  24   31   25   14      0.026
  30   32   27   19      0.026
  28   33   29   21      0.026
  23   34   26   15      0.026
  38   36   39   35      0.026
  38   37   35   39      0.026
  36   38   37   35      0.026
  36   39   35   37      0.026
  11   18   13    2      0.026
  25   31   24   17      0.026
  26   34   23   16      0.026
  29   33   28   20      0.026
  27   32   30   22      0.026
  37   38   36   39      0.026


CHIRAL ATOMS
  37   38   36   39      0.026
  37   38   36   39      0.026
  37   38   36   39      0.026