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Dichloro[1,1'-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct
Dichloro[1,1'-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct
ID: BP-11627
CAS:95464-05-4
Supplier:BroadPharm

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SMILES:C(Cl)Cl.[Fe].[C]1([CH][CH][CH][CH]1)P([Pd](P([C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1)(Cl)Cl)(c1ccccc1)c1ccccc1	
FORMULA: C35H30Cl4FeP2Pd
MASS: 816.6372
EXACT MASS: 813.8961084
TOTAL SPIN: 11
INTERATOMIC DISTANCES

              C   1     Cl   2     Cl   3     Fe   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
  Cl   2    0.6689     0.0000 
  Cl   3    0.6669     1.1565     0.0000 
  Fe   4    5.4967     6.0904     4.9375     0.0000 
   C   5    4.9716     5.4301     4.3178     1.9315     0.0000 
   C   6    5.0376     5.7001     4.6528     1.9307     3.5067     0.0000 
   C   7    5.6406     6.0914     4.9851     2.0435     0.6714     3.8355 
   C   8    5.4639     5.9598     4.8249     1.4752     0.6711     3.2699 
   C   9    5.7081     6.3711     5.3232     2.0426     3.8355     0.6714 
   C  10    5.5132     6.1653     5.0765     1.4711     3.2668     0.6725 
   C  11    6.5444     7.0242     5.8991     2.0748     1.6069     4.0046 
   C  12    6.4555     6.9583     5.8205     1.7557     1.6091     3.6859 
   C  13    6.5984     7.2535     6.1704     2.0710     4.0017     1.6066 
   C  14    6.5011     7.1489     6.0470     1.7550     3.6860     1.6091 
   P  15    4.0078     4.4304     3.3448     2.5474     1.0383     3.6572 
   P  16    4.0895     4.7575     3.7674     2.5468     3.6572     1.0383 
  Pd  17    2.5525     3.1627     2.0256     2.9468     2.7859     2.7432 
   C  18    4.3271     4.6737     3.6609     3.0458     1.2344     4.3015 
   C  19    3.4120     3.7994     2.7452     3.0656     1.7051     3.8993 
   C  20    4.4313     5.0984     4.1896     3.0451     4.3016     1.2345 
   C  21    3.5076     4.1762     3.2468     3.0651     3.8993     1.7051 
  Cl  22    2.1634     2.8176     1.7695     3.4561     3.4536     2.8904 
  Cl  23    2.2639     2.8008     1.6460     3.3215     2.7485     3.3705 
   C  24    4.9978     5.3441     4.3313     3.0238     1.0923     4.5239 
   C  25    4.0666     4.3331     3.4135     3.6626     1.8924     4.7829 
   C  26    3.4698     3.7498     2.8157     3.6802     2.1172     4.5660 
   C  27    2.8631     3.3155     2.2044     3.0794     2.1161     3.5683 
   C  28    4.1947     4.8491     4.0494     3.6696     4.7909     1.8991 
   C  29    5.1000     5.7675     4.8449     3.0281     4.5283     1.0974 
   C  30    2.9382     3.6055     2.6204     3.0779     3.5657     2.1170 
   C  31    3.5922     4.2478     3.4512     3.6776     4.5631     2.1163 
   C  32    5.3821     5.6658     4.7226     3.6412     1.7224     5.1886 
   C  33    4.5311     4.7247     3.8986     4.1875     2.3151     5.4164 
   C  34    2.9910     3.1928     2.3675     4.2178     2.7654     4.9003 
   C  35    2.2620     2.6724     1.5954     3.7021     2.7614     3.9850 
   C  36    4.6745     5.3118     4.5934     4.1946     5.4243     2.3226 
   C  37    5.4980     6.1584     5.3042     3.6416     5.1890     1.7234 
   C  38    2.3536     3.0220     2.1316     3.7039     3.9849     2.7652 
   C  39    3.1341     3.7673     3.0978     4.2128     4.8959     2.7616 
   C  40    5.1761     5.3885     4.5348     4.1779     2.2472     5.6010 
   C  41    2.3395     2.5928     1.7044     4.2275     3.0372     4.6391 
   C  42    5.3111     5.9556     5.1967     4.1815     5.6049     2.2517 
   C  43    2.4767     3.1190     2.4312     4.2271     4.6391     3.0372 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5730     0.0000 
   C   9    4.0667     3.4937     0.0000 
   C  10    3.4905     2.9175     0.5762     0.0000 
   C  11    0.9949     1.0950     4.0735     3.5191     0.0000 
   C  12    1.0923     1.0004     3.7344     3.1844     0.3505     0.0000 
   C  13    4.0704     3.5191     0.9952     1.0950     3.8337     3.4832 
   C  14    3.7345     3.1875     1.0923     1.0008     3.4865     3.1360 
   P  15    1.6721     1.6680     4.1300     3.6061     2.6419     2.6432 
   P  16    4.1300     3.6089     1.6721     1.6686     4.5204     4.2407 
  Pd  17    3.4382     3.1218     3.3982     3.0887     4.2150     4.0646 
   C  18    1.6935     1.9024     4.7496     4.2114     2.6842     2.7712 
   C  19    2.3322     2.3274     4.4384     3.9545     3.3076     3.3087 
   C  20    4.7497     4.2145     1.6935     1.9041     5.0777     4.7817 
   C  21    4.4384     3.9571     2.3322     2.3278     4.9392     4.6845 
  Cl  22    4.1024     3.7687     3.5618     3.3498     4.8578     4.6924 
  Cl  23    3.4197     3.2055     4.0135     3.6650     4.2924     4.1932 
   C  24    1.2798     1.6648     4.8978     4.3355     2.2114     2.3653 
   C  25    2.3314     2.5609     5.2737     4.7541     3.3128     3.4177 
   C  26    2.6633     2.7806     5.1061     4.6194     3.6581     3.7143 
   C  27    2.7814     2.6551     4.1605     3.7294     3.7093     3.6555 
   C  28    5.2817     4.7650     2.3368     2.5691     5.6724     5.3870 
   C  29    4.9025     4.3434     1.2848     1.6725     5.1019     4.7831 
   C  30    4.1580     3.7294     2.7824     2.6551     4.7720     4.5527 
   C  31    5.1034     4.6194     2.6629     2.7806     5.5912     5.3298 
   C  32    1.7429     2.2218     5.5514     4.9857     2.5384     2.7597 
   C  33    2.6153     2.9543     5.8862     5.3542     3.5401     3.7023 
   C  34    3.3276     3.4209     5.4820     5.0309     4.3222     4.3698 
   C  35    3.4197     3.3165     4.6117     4.2259     4.3625     4.3167 
   C  36    5.8942     5.3651     2.6220     2.9637     6.2343     5.9366 
   C  37    5.5521     4.9896     1.7450     2.2263     5.7156     5.3900 
   C  38    4.6118     4.2284     3.4236     3.3197     5.2982     5.1016 
   C  39    5.4775     5.0288     3.3241     3.4178     6.0443     5.8033 
   C  40    2.3732     2.8126     6.0131     5.4590     3.2015     3.4144 
   C  41    3.6581     3.6528     5.2576     4.8543     4.6385     4.6393 
   C  42    6.0172     5.4661     2.3779     2.8198     6.2534     5.9371 
   C  43    5.2576     4.8564     3.6581     3.6530     5.9136     5.7026 

              C  13      C  14      P  15      P  16     Pd  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.3472     0.0000 
   P  15    4.5178     4.2407     0.0000 
   P  16    2.6417     2.6432     3.5067     0.0000 
  Pd  17    4.1828     4.0385     2.0979     2.0409     0.0000 
   C  18    5.0749     4.7817     0.6676     4.1743     2.6894     0.0000 
   C  19    4.9368     4.6845     0.6668     3.5695     1.8385     0.9436 
   C  20    2.6848     2.7712     4.1744     0.6677     2.6282     4.8420 
   C  21    3.3075     3.3087     3.5695     0.6668     1.7732     4.2272 
  Cl  22    4.4361     4.3386     2.7546     2.0037     0.6701     3.3249 
  Cl  23    4.7511     4.5811     1.8731     2.7045     0.6642     2.3602 
   C  24    5.0939     4.7781     1.1548     4.5394     3.2526     0.6718 
   C  25    5.6618     5.3793     1.1490     4.5404     2.8347     0.6585 
   C  26    5.5912     5.3322     1.1542     4.2069     2.3694     1.0016 
   C  27    4.7720     4.5547     1.1523     3.0956     1.2149     1.5946 
   C  28    3.3186     3.4233     4.5480     1.1570     2.7751     5.2110 
   C  29    2.2172     2.3701     4.5430     1.1567     3.1970     5.2058 
   C  30    3.7093     3.6558     3.0926     1.1539     1.1447     3.7307 
   C  31    3.6581     3.7136     4.2038     1.1526     2.2989     4.8549 
   C  32    5.7113     5.3887     1.7627     5.2021     3.8391     1.1548 
   C  33    6.2236     5.9288     1.7602     5.2035     3.4928     1.1491 
   C  34    6.0466     5.8079     1.7637     4.4132     2.4340     1.6678 
   C  35    5.2956     5.1007     1.7594     3.3690     1.3353     2.0762 
   C  36    3.5475     3.7087     5.2111     1.7682     3.4330     5.8751 
   C  37    2.5430     2.7621     5.2018     1.7617     3.7774     5.8657 
   C  38    4.3656     4.3202     3.3678     1.7634     1.2732     3.9619 
   C  39    4.3190     4.3661     4.4091     1.7596     2.3648     5.0337 
   C  40    6.2461     5.9328     1.9997     5.5064     3.9466     1.3322 
   C  41    5.9116     5.7027     1.9989     4.0364     2.0008     2.1074 
   C  42    3.2079     3.4190     5.5097     2.0030     3.8843     6.1773 
   C  43    4.6384     4.6393     4.0364     1.9989     1.9409     4.6282 

              C  19      C  20      C  21     Cl  22     Cl  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.2273     0.0000 
   C  21    3.5067     0.9436     0.0000 
  Cl  22    2.4367     2.4742     1.5377     0.0000 
  Cl  23    1.4308     3.2903     2.4193     1.0616     0.0000 
   C  24    1.6002     5.2022     4.6726     3.9072     2.9879     0.0000 
   C  25    1.0025     5.2035     4.5055     3.4108     2.3699     1.1565 
   C  26    0.6680     4.8582     4.1003     2.9002     1.8421     1.6379 
   C  27    0.6646     3.7339     2.9490     1.7812     0.7672     2.2313 
   C  28    4.5128     0.6650     1.0095     2.4604     3.4103     5.6272 
   C  29    4.6757     0.6708     1.6002     3.1097     3.8608     5.5000 
   C  30    2.9459     1.5972     0.6674     0.8774     1.7699     4.2298 
   C  31    4.0971     1.0019     0.6652     1.9089     2.9052     5.3198 
   C  32    2.0819     5.8660     5.3187     4.4789     3.5097     0.6676 
   C  33    1.6683     5.8676     5.1731     4.0539     3.0019     1.3370 
   C  34    1.1550     5.0379     4.2072     2.8446     1.8064     2.2901 
   C  35    1.1503     3.9635     3.0949     1.6890     0.6759     2.7434 
   C  36    5.1803     1.1570     1.6754     3.0827     4.0601     6.2821 
   C  37    5.3181     1.1531     2.0800     3.6176     4.4406     6.1636 
   C  38    3.0929     2.0807     1.1547     0.6711     1.7327     4.5225 
   C  39    4.2033     1.6648     1.1506     1.8232     2.8824     5.5541 
   C  40    2.1121     6.1741     5.5482     4.5472     3.5195     1.1574 
   C  41    1.3321     4.6283     3.7512     2.3029     1.3380     2.7704 
   C  42    5.5511     1.3353     2.1142     3.6111     4.5334     6.5299 
   C  43    3.7512     2.1075     1.3321     1.3155     2.3656     5.1911 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.5980     0.0000 
   C  27    1.6313     1.1565     0.0000 
   C  28    5.5096     5.1097     3.9584     0.0000 
   C  29    5.6227     5.3258     4.2354     1.1565     0.0000 
   C  30    3.9483     3.5074     2.3509     1.6406     2.2341     0.0000 
   C  31    5.0995     4.6639     3.5074     0.6031     1.6366     1.1565 
   C  32    1.3338     1.9188     2.7426     6.2820     6.1676     4.8553 
   C  33    0.6677     1.1667     2.2823     6.1773     6.2777     4.6126 
   C  34    1.1727     0.6677     1.3354     5.2079     5.5607     3.5704 
   C  35    1.9161     1.3338     0.6645     4.0835     4.5256     2.4430 
   C  36    6.1773     5.7753     4.6228     0.6677     1.3386     2.2920 
   C  37    6.2737     5.9627     4.8573     1.3302     0.6636     2.7434 
   C  38    4.0751     3.5704     2.4439     1.9247     2.7475     0.6677 
   C  39    5.1976     4.7110     3.5698     1.1704     2.2850     1.3338 
   C  40    1.1590     1.7426     2.7672     6.5378     6.5301     5.0295 
   C  41    1.7430     1.1571     1.1551     4.7318     5.1930     3.0937 
   C  42    6.5332     6.1727     5.0352     1.1556     1.1567     2.7721 
   C  43    4.7258     4.2077     3.0967     1.7445     2.7688     1.1567 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    5.9604     0.0000 
   C  33    5.7651     1.1565     0.0000 
   C  34    4.7115     2.4987     1.5423     0.0000 
   C  35    3.5698     3.1732     2.4939     1.1565     0.0000 
   C  36    1.1753     6.9393     6.8450     5.8624     4.7303     0.0000 
   C  37    1.9179     6.8312     6.9311     6.1734     5.1124     1.1565 
   C  38    1.3354     5.1123     4.7216     3.5074     2.3509     2.5033 
   C  39    0.6645     6.1704     5.8521     4.6639     3.5074     1.5451 
   C  40    6.1668     0.6657     0.6717     2.1983     3.0728     7.2031 
   C  41    4.2046     3.0739     2.1947     0.6692     0.6674     5.3722 
   C  42    1.7460     7.1951     7.1986     6.3161     5.2090     0.6698 
   C  43    1.1555     5.7796     5.3660     4.1005     2.9497     2.1981 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    3.1755     0.0000 
   C  39    2.4943     1.1565     0.0000 
   C  40    7.1914     5.2050     6.3099     0.0000 
   C  41    5.7782     2.9461     4.0975     2.8366     0.0000 
   C  42    0.6673     3.0782     2.1975     7.5094     5.8644     0.0000 
   C  43    3.0712     0.6686     0.6680     5.8624     3.5067     2.8366 

              C  43
              -----------
   C  43    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
  Cl   2    0.0000000000
  Cl   3    0.0000000000
  Fe   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
   P  15    0.0000000000
   P  16    0.0000000000
  Pd  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
  Cl  22    0.0000000000
  Cl  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
   C  40    0.0000000000
   C  41    0.0000000000
   C  42    0.0000000000
   C  43    0.0000000000


BOND ANGLES
   2    1    3   Cl   C3   Cl    119.933
   7    5    8   C3   C3   C3     50.534
   7    5   15   C3   C3    P    155.351
   8    5   15   C3   C3    P    154.115
   9    6   10   C3   C3   C3     50.779
   9    6   16   C3   C3    P    155.351
  10    6   16   C3   C3    P    153.869
   5    7   11   C3   C3   C3    148.719
   5    8   12   C3   C3   C3    147.940
   6    9   13   C3   C3   C3    148.536
   6   10   14   C3   C3   C3    147.507
   7   11   12   C3   C3   C3     96.632
   8   12   11   C3   C3   C3     96.174
   9   13   14   C3   C3   C3     96.815
  10   14   13   C3   C3   C3     96.362
   5   15   17   C3    P   Pd    121.591
   5   15   18   C3    P  Car     90.000
   5   15   19   C3    P  Car    179.974
  17   15   18   Pd    P  Car    148.409
  17   15   19   Pd    P  Car     58.409
  18   15   19  Car    P  Car     90.000
   6   16   17   C3    P   Pd    122.581
   6   16   20   C3    P  Car     90.000
   6   16   21   C3    P  Car    179.974
  17   16   20   Pd    P  Car    147.419
  17   16   21   Pd    P  Car     57.419
  20   16   21  Car    P  Car     90.000
  15   17   16    P   Pd    P    115.827
  15   17   22    P   Pd   Cl    166.833
  15   17   23    P   Pd   Cl     61.403
  16   17   22    P   Pd   Cl     77.339
  16   17   23    P   Pd   Cl    177.230
  22   17   23   Cl   Pd   Cl    105.431
  15   18   24    P  Car  Car    119.129
  15   18   25    P  Car  Car    120.097
  24   18   25  Car  Car  Car    120.774
  15   19   26    P  Car  Car    119.704
  15   19   27    P  Car  Car    119.871
  26   19   27  Car  Car  Car    120.424
  16   20   28    P  Car  Car    120.491
  16   20   29    P  Car  Car    119.565
  28   20   29  Car  Car  Car    119.944
  16   21   30    P  Car  Car    119.734
  16   21   31    P  Car  Car    119.841
  30   21   31  Car  Car  Car    120.425
  18   24   32  Car  Car  Car    119.129
  18   25   33  Car  Car  Car    120.097
  19   26   34  Car  Car  Car    119.704
  19   27   35  Car  Car  Car    119.871
  20   28   36  Car  Car  Car    120.491
  20   29   37  Car  Car  Car    119.565
  21   30   38  Car  Car  Car    119.734
  21   31   39  Car  Car  Car    119.841
  24   32   40  Car  Car  Car    120.463
  25   33   40  Car  Car  Car    119.836
  26   34   41  Car  Car  Car    119.883
  27   35   41  Car  Car  Car    120.288
  28   36   42  Car  Car  Car    119.539
  29   37   42  Car  Car  Car    120.700
  30   38   43  Car  Car  Car    119.913
  31   39   43  Car  Car  Car    120.258
  32   40   33  Car  Car  Car    119.701
  34   41   35  Car  Car  Car    119.829
  36   42   37  Car  Car  Car    119.761
  38   43   39  Car  Car  Car    119.829


TORSION ANGLES
   8    5    7   11      0.026
  15    5    7   11    179.974
   7    5    8   12      0.026
  15    5    8   12    179.974
   7    5   15   17    179.974
   7    5   15   18      0.026
   7    5   15   19    180.000
   8    5   15   17      0.026
   8    5   15   18    179.974
   8    5   15   19    180.000
  10    6    9   13      0.026
  16    6    9   13    179.974
   9    6   10   14      0.026
  16    6   10   14    179.974
   9    6   16   17    179.974
   9    6   16   20      0.026
   9    6   16   21    180.000
  10    6   16   17      0.026
  10    6   16   20    179.974
  10    6   16   21    180.000
   5    7   11   12      0.026
   5    8   12   11      0.026
   6    9   13   14      0.026
   6   10   14   13      0.026
   7   11   12    8      0.026
   9   13   14   10      0.026
  16   17   15    5      0.026
  16   17   15   18    179.974
  16   17   15   19    179.974
  22   17   15    5    179.974
  22   17   15   18      0.026
  22   17   15   19      0.026
  23   17   15    5    179.974
  23   17   15   18      0.026
  23   17   15   19      0.026
   5   15   18   24      0.026
   5   15   18   25    179.974
  17   15   18   24    179.974
  17   15   18   25      0.026
  19   15   18   24    179.974
  19   15   18   25      0.026
   5   15   19   26    180.000
   5   15   19   27    180.000
  17   15   19   26    179.974
  17   15   19   27      0.026
  18   15   19   26      0.026
  18   15   19   27    179.974
  15   17   16    6      0.026
  15   17   16   20    179.974
  15   17   16   21    179.974
  22   17   16    6    179.974
  22   17   16   20      0.026
  22   17   16   21      0.026
  23   17   16    6      0.026
  23   17   16   20    179.974
  23   17   16   21    179.974
   6   16   20   28    179.974
   6   16   20   29      0.026
  17   16   20   28      0.026
  17   16   20   29    179.974
  21   16   20   28      0.026
  21   16   20   29    179.974
   6   16   21   30    180.000
   6   16   21   31    180.000
  17   16   21   30      0.026
  17   16   21   31    179.974
  20   16   21   30    179.974
  20   16   21   31      0.026
  15   18   24   32    179.974
  25   18   24   32      0.026
  15   18   25   33    179.974
  24   18   25   33      0.026
  15   19   26   34    179.974
  27   19   26   34      0.026
  15   19   27   35    179.974
  26   19   27   35      0.026
  16   20   28   36    179.974
  29   20   28   36      0.026
  16   20   29   37    179.974
  28   20   29   37      0.026
  16   21   30   38    179.974
  31   21   30   38      0.026
  16   21   31   39    179.974
  30   21   31   39      0.026
  18   24   32   40      0.026
  18   25   33   40      0.026
  19   26   34   41      0.026
  19   27   35   41      0.026
  20   28   36   42      0.026
  20   29   37   42      0.026
  21   30   38   43      0.026
  21   31   39   43      0.026
  24   32   40   33      0.026
  25   33   40   32      0.026
  26   34   41   35      0.026
  27   35   41   34      0.026
  28   36   42   37      0.026
  29   37   42   36      0.026
  30   38   43   39      0.026
  31   39   43   38      0.026