Sign In Join Free

Products Information

1,1'-BIS(DIPHENYLPHOSPHINO)FERROCENE
1,1'-BIS(DIPHENYLPHOSPHINO)FERROCENE
ID: BP-12087
CAS:12150-46-8
Supplier:BroadPharm

Get a quote


SMILES:P(c1ccccc1)(c1ccccc1)[C]1[CH][CH][CH][CH]1.P(c1ccccc1)(c1ccccc1)[C]1[CH][CH][CH][CH]1.[Fe]	
FORMULA: C34H28FeP2
MASS: 554.3786
EXACT MASS: 554.1015617
TOTAL SPIN: 11
INTERATOMIC DISTANCES

              P   1      P   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   P   2    4.6352     0.0000 
   C   3    1.0883     5.6625     0.0000 
   C   4    1.0743     5.2350     0.7401     0.0000 
   C   5    5.6423     1.0988     6.6931     6.2995     0.0000 
   C   6    5.1141     1.1359     6.1907     5.8719     0.8584     0.0000 
   C   7    0.7953     4.0315     1.8659     1.8293     4.9889     4.4072 
   C   8    4.0823     0.7869     5.0635     4.5818     1.8686     1.8616 
  Fe   9    2.4065     2.2287     3.4416     3.0658     3.2530     2.8118 
   C  10    1.1834     5.7642     0.7986     1.4674     6.7375     6.1528 
   C  11    1.8654     6.3538     0.7895     1.1518     7.4041     6.9336 
   C  12    1.8197     5.9596     1.0183     0.7910     7.0363     6.6371 
   C  13    5.7862     1.1802     6.7931     6.3268     0.7910     1.5734 
   C  14    6.2779     1.8585     7.3455     6.9886     0.7779     1.1988 
   C  15    4.4422     1.3563     5.5280     5.2638     1.5977     0.7845 
   C  16    5.8039     1.8535     6.8881     6.6019     1.1107     0.7786 
   C  17    1.2755     4.6135     1.4869     0.7787     5.6979     5.3405 
   C  18    1.9730     6.5151     1.3811     2.1190     7.4662     6.8508 
   C  19    2.4421     7.0376     1.3758     1.9108     8.0684     7.5560 
   C  20    2.4333     6.1046     1.7925     1.3612     7.1996     6.8862 
   C  21    6.5447     1.9622     7.5374     7.0487     1.3612     2.2176 
   C  22    6.9821     2.4282     8.0379     7.6473     1.3480     1.9657 
   C  23    4.5880     2.1418     5.6724     5.5066     2.2038     1.3468 
   C  24    5.9085     2.4839     6.9962     6.7884     1.8842     1.3480 
   C  25    2.0519     4.8027     2.0873     1.3499     5.9013     5.6480 
   C  26    1.6985     3.7885     2.7017     2.7608     4.6155     3.9261 
   C  27    3.5563     1.3206     4.5151     4.0176     2.4179     2.3012 
   C  28    3.9948     1.6990     4.8537     4.2704     2.6972     2.8159 
   C  29    1.4097     3.4156     2.4965     2.3646     4.3497     3.7558 
   C  30    2.4767     7.1045     1.5839     2.2798     8.0907     7.5122 
   C  31    7.0946     2.4595     8.1173     7.6659     1.5535     2.3593 
   C  32    5.3535     2.5941     6.4339     6.2867     2.3088     1.5505 
   C  33    2.5301     5.5814     2.2099     1.5706     6.6801     6.4396 
   C  34    2.1677     3.0515     3.2414     3.1537     3.8642     3.1812 
   C  35    3.3531     2.5769     4.0847     3.4427     3.6340     3.6306 
   C  36    3.2240     2.0453     4.0832     3.5121     3.1328     3.0467 
   C  37    2.5688     3.2773     3.6016     3.6052     3.9619     3.2029 

              C   7      C   8     Fe   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.5610     0.0000 
  Fe   9    1.8412     1.7203     0.0000 
   C  10    1.7502     5.2452     3.5453     0.0000 
   C  11    2.6516     5.7196     4.1534     1.3572     0.0000 
   C  12    2.6002     5.2789     3.8258     1.8007     0.7530     0.0000 
   C  13    5.2040     1.7461     3.3840     6.9284     7.4616     7.0242 
   C  14    5.5887     2.6386     3.9247     7.3375     8.0744     7.7387 
   C  15    3.7065     1.8351     2.2603     5.4389     6.2876     6.0433 
   C  16    5.0715     2.6145     3.5571     6.8026     7.6430     7.3745 
   C  17    1.7957     3.9210     2.5379     2.1126     1.9045     1.3613 
   C  18    2.4843     6.0175     4.3084     0.7906     1.5659     2.2218 
   C  19    3.1827     6.4303     4.8173     1.5738     0.7828     1.5003 
   C  20    3.1637     5.3761     4.0966     2.5844     1.4690     0.7891 
   C  21    5.9774     2.4743     4.1496     7.6947     8.1906     7.7282 
   C  22    6.3140     3.1656     4.5995     8.0641     8.7517     8.3820 
   C  23    3.8087     2.5969     2.6807     5.4721     6.4534     6.2969 
   C  24    5.1396     3.1905     3.8312     6.8216     7.7712     7.5747 
   C  25    2.5382     4.0555     2.9310     2.8018     2.2782     1.5707 
   C  26    0.9419     3.4893     1.8721     2.3790     3.4894     3.5182 
   C  27    3.0822     0.5721     1.2683     4.7294     5.1590     4.7088 
   C  28    3.6413     0.9667     1.9433     5.1779     5.4218     4.8842 
   C  29    0.6525     2.9958     1.2895     2.3981     3.2747     3.1532 
   C  30    3.1078     6.5581     4.8782     1.3594     1.3484     2.0990 
   C  31    6.4807     3.0894     4.6881     8.2200     8.7966     8.3683 
   C  32    4.5680     3.1820     3.4596     6.2014     7.2180     7.0775 
   C  33    3.1456     4.8261     3.7192     2.9995     2.1133     1.3630 
   C  34    1.3761     2.8040     1.3255     3.0379     4.0277     3.9406 
   C  35    3.1738     1.7919     1.8574     4.5126     4.5813     3.9925 
   C  36    2.9009     1.2642     1.3340     4.4066     4.6639     4.1485 
   C  37    1.7797     3.1563     1.8508     3.2834     4.3907     4.3798 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3646     0.0000 
   C  15    2.2080     1.9704     0.0000 
   C  16    1.8956     0.8501     1.3650     0.0000 
   C  17    5.6653     6.4138     4.7918     6.0934     0.0000 
   C  18    7.6855     8.0434     6.1177     7.4746     2.8340     0.0000 
   C  19    8.1644     8.7167     6.8799     8.2433     2.6778     1.3599 
   C  20    7.1007     7.9327     6.3545     7.6456     1.5657     2.9998 
   C  21    0.7831     1.5781     2.9233     2.3291     6.3669     8.4562 
   C  22    1.5685     0.7831     2.7455     1.5934     7.0402     8.7818 
   C  23    2.9026     2.3569     0.7876     1.5622     5.1269     6.0894 
   C  24    2.6728     1.5577     1.5772     0.7803     6.3516     7.4441 
   C  25    5.7645     6.6487     5.1785     6.4194     0.7769     3.4681 
   C  26    4.9638     5.1248     3.1672     4.5091     2.7182     2.9832 
   C  27    2.3154     3.1783     2.1038     3.0750     3.3500     5.5089 
   C  28    2.3493     3.4742     2.7851     3.5521     3.5349     5.9678 
   C  29    4.5935     4.9395     3.0544     4.4194     2.1531     3.1166 
   C  30    8.2611     8.6962     6.7970     8.1600     3.0541     0.7830 
   C  31    1.3456     1.3570     3.1334     2.2051     7.0100     8.9647 
   C  32    3.0858     2.1918     1.3652     1.3433     5.9141     6.7914 
   C  33    6.5188     7.4318     5.9700     7.2116     1.3612     3.5423 
   C  34    4.2225     4.3797     2.4308     3.7837     2.9285     3.6912 
   C  35    3.3373     4.4110     3.4364     4.3969     2.6769     5.2994 
   C  36    2.9393     3.9020     2.8102     3.8208     2.7909     5.1968 
   C  37    4.4138     4.3906     2.4212     3.7137     3.4532     3.8582 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1114     0.0000 
   C  21    8.9045     7.7643     0.0000 
   C  22    9.4126     8.5309     1.3646     0.0000 
   C  23    6.9820     6.6895     3.5642     3.1334     0.0000 
   C  24    8.3201     7.9167     3.0970     2.2043     1.3548     0.0000 
   C  25    3.0550     1.3563     6.4160     7.2198     5.6000     6.7549 
   C  26    3.9254     4.1037     5.7469     5.8853     3.1077     4.4619 
   C  27    5.8768     4.8055     3.0317     3.7305     2.8013     3.5822 
   C  28    6.1749     4.8499     2.9366     3.8935     3.5275     4.1531 
   C  29    3.8301     3.6419     5.3717     5.6690     3.1790     4.4998 
   C  30    0.7796     2.8006     9.0213     9.4205     6.8111     8.1638 
   C  31    9.4912     8.4443     0.7775     0.7876     3.6522     2.9002 
   C  32    7.7285     7.4763     3.6302     2.9061     0.7873     0.7718 
   C  33    2.8258     0.7787     7.1516     7.9916     6.3812     7.5460 
   C  34    4.5390     4.4323     5.0052     5.1371     2.4431     3.7864 
   C  35    5.3522     3.8949     3.9257     4.8699     4.1002     4.9251 
   C  36    5.4113     4.1672     3.5992     4.4188     3.4653     4.3181 
   C  37    4.8345     4.9198     5.1879     5.1667     2.2445     3.5970 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.4363     0.0000 
   C  27    3.4894     3.1181     0.0000 
   C  28    3.4952     3.8147     0.8068     0.0000 
   C  29    2.8164     0.7318     2.5572     3.1919     0.0000 
   C  30    3.5639     3.7052     6.0268     6.4149     3.7571     0.0000 
   C  31    7.1051     6.1571     3.6600     3.6570     5.8534     9.5632 
   C  32    6.3840     3.8244     3.4683     4.1418     3.9475     7.5274 
   C  33    0.7927     4.0761     4.2640     4.2177     3.5093     3.4613 
   C  34    3.5584     0.7513     2.4887     3.2359     0.7918     4.3877 
   C  35    2.5391     3.5813     1.3436     0.9921     2.8754     5.6669 
   C  36    2.8256     3.1622     0.7458     0.7733     2.4975     5.6419 
   C  37    4.1112     0.9093     2.9177     3.6969     1.3010     4.5963 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.5482     0.0000 
   C  33    7.8542     7.1664     0.0000 
   C  34    5.4065     3.1943     4.2759     0.0000 
   C  35    4.6491     4.7962     3.2390     3.1612     0.0000 
   C  36    4.2796     4.1663     3.5816     2.6595     0.6355     0.0000 
   C  37    5.5154     2.9333     4.8103     0.5851     3.7057     3.1752 

              C  37
              -----------
   C  37    0.0000 



ATOMIC CHARGES
   P   1    0.0000000000
   P   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
  Fe   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
   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


BOND ANGLES
   3    1    4  Car    P  Car     40.021
   3    1    7  Car    P   C3    164.079
   4    1    7  Car    P   C3    155.900
   5    2    6  Car    P  Car     45.140
   5    2    8  Car    P   C3    164.355
   6    2    8  Car    P   C3    150.504
   1    3   10    P  Car  Car     75.957
   1    3   11    P  Car  Car    166.617
  10    3   11  Car  Car  Car    117.426
   1    4   12    P  Car  Car    154.312
   1    4   17    P  Car  Car     85.418
  12    4   17  Car  Car  Car    120.270
   2    5   13    P  Car  Car     75.332
   2    5   14    P  Car  Car    163.805
  13    5   14  Car  Car  Car    120.863
   2    6   15    P  Car  Car     87.873
   2    6   16    P  Car  Car    150.446
  15    6   16  Car  Car  Car    121.681
   1    7   26    P   C3   C3    155.702
   1    7   29    P   C3   C3    153.525
  26    7   29   C3   C3   C3     50.773
   2    8   27    P   C3   C3    152.360
   2    8   28    P   C3   C3    151.172
  27    8   28   C3   C3   C3     56.468
   3   10   18  Car  Car  Car    120.689
   3   11   19  Car  Car  Car    122.086
   4   12   20  Car  Car  Car    118.959
   5   13   21  Car  Car  Car    119.698
   5   14   22  Car  Car  Car    119.439
   6   15   23  Car  Car  Car    117.886
   6   16   24  Car  Car  Car    119.690
   4   17   25  Car  Car  Car    120.408
  10   18   30  Car  Car  Car    119.505
  11   19   30  Car  Car  Car    119.308
  12   20   33  Car  Car  Car    120.771
  13   21   31  Car  Car  Car    119.130
  14   22   31  Car  Car  Car    119.520
  15   23   32  Car  Car  Car    120.187
  16   24   32  Car  Car  Car    119.878
  17   25   33  Car  Car  Car    120.268
   7   26   37   C3   C3   C3    148.054
   8   27   36   C3   C3   C3    146.890
   8   28   35   C3   C3   C3    132.339
   7   29   34   C3   C3   C3    144.474
  18   30   19  Car  Car  Car    120.985
  21   31   22  Car  Car  Car    121.350
  23   32   24  Car  Car  Car    120.678
  20   33   25  Car  Car  Car    119.324
  29   34   37   C3   C3   C3    141.330
  28   35   36   C3   C3   C3     51.202
  27   36   35   C3   C3   C3    153.100
  26   37   34   C3   C3   C3     55.369


TORSION ANGLES
  10    3    1    4    179.974
  10    3    1    7      0.026
  11    3    1    4      0.026
  11    3    1    7    179.974
  12    4    1    3      0.026
  12    4    1    7    179.974
  17    4    1    3    179.974
  17    4    1    7      0.026
  13    5    2    6    179.974
  13    5    2    8      0.026
  14    5    2    6      0.026
  14    5    2    8    179.974
  15    6    2    5    179.974
  15    6    2    8      0.026
  16    6    2    5      0.026
  16    6    2    8    179.974
  26    7    1    3      0.026
  26    7    1    4    179.974
  29    7    1    3    179.974
  29    7    1    4      0.026
  27    8    2    5    179.974
  27    8    2    6      0.026
  28    8    2    5      0.026
  28    8    2    6    179.974
  18   10    3    1    179.974
  18   10    3   11      0.026
  19   11    3    1    179.974
  19   11    3   10      0.026
  20   12    4    1    179.974
  20   12    4   17      0.026
  21   13    5    2    179.974
  21   13    5   14      0.026
  22   14    5    2    179.974
  22   14    5   13      0.026
  23   15    6    2    179.974
  23   15    6   16      0.026
  24   16    6    2    179.974
  24   16    6   15      0.026
  25   17    4    1    179.974
  25   17    4   12      0.026
  30   18   10    3      0.026
  30   19   11    3      0.026
  33   20   12    4      0.026
  31   21   13    5      0.026
  31   22   14    5      0.026
  32   23   15    6      0.026
  32   24   16    6      0.026
  33   25   17    4      0.026
  37   26    7    1    179.974
  37   26    7   29      0.026
  36   27    8    2    179.974
  36   27    8   28      0.026
  35   28    8    2    179.974
  35   28    8   27      0.026
  34   29    7    1    179.974
  34   29    7   26      0.026
  18   30   19   11      0.026
  21   31   22   14      0.026
  23   32   24   16      0.026
  25   33   20   12      0.026
  37   34   29    7      0.026
  36   35   28    8      0.026
  35   36   27    8      0.026
  34   37   26    7      0.026
  26   37   34   29      0.026
  19   30   18   10      0.026
  17   25   33   20      0.026
  27   36   35   28      0.026
  15   23   32   24      0.026
  13   21   31   22      0.026