|
[1,1'-BIS(DIPHENYLPHOSPHINO)FERROCENE]DICHLOROPALLADIUM(II)
|
|
|
|
ID: BP-10396
CAS:72287-26-4 Supplier:BroadPharm SMILES:P(c1ccccc1)(c1ccccc1)[C]1[CH][CH][CH][CH]1.P(c1ccccc1)(c1ccccc1)[C]1[CH][CH][CH][CH]1.[Pd](Cl)Cl.[Fe] FORMULA: C34H28Cl2FeP2Pd
MASS: 731.7046
EXACT MASS: 729.9427530
TOTAL SPIN: 11
INTERATOMIC DISTANCES
P 1 P 2 Pd 3 C 4 C 5 C 6
------------------------------------------------------------------
P 1 0.0000
P 2 4.1551 0.0000
Pd 3 2.5440 2.7236 0.0000
C 4 0.7722 4.5671 2.5052 0.0000
C 5 4.5564 0.7772 3.4344 5.0551 0.0000
C 6 4.5827 0.7772 2.7341 4.8927 1.3750 0.0000
C 7 0.7771 4.5602 3.2710 1.3755 4.8552 5.0734
C 8 3.3803 0.7750 2.1377 3.7999 1.3291 1.3291
C 9 0.7796 3.3756 1.9975 1.3246 3.7894 3.8120
Cl 10 3.3096 2.5150 0.7739 3.2734 3.2821 2.3135
Cl 11 2.2578 3.4725 0.7722 2.0030 4.1609 3.5063
Fe 12 2.0000 2.1560 1.6598 2.4691 2.5872 2.6333
C 13 4.2900 1.3511 3.6392 4.8764 0.7827 2.0797
C 14 5.3382 1.3559 4.0784 5.8248 0.7842 1.6152
C 15 5.3537 1.3489 3.4672 5.6684 1.6111 0.7759
C 16 4.3433 1.3469 2.1824 4.5388 2.0756 0.7791
C 17 1.3376 4.3222 1.9392 0.7696 4.8994 4.5350
C 18 1.3470 5.3463 3.2365 0.7834 5.8192 5.6757
C 19 1.3487 5.3349 3.8874 1.6156 5.6315 5.8354
C 20 1.3454 4.2987 3.5137 2.0719 4.4785 4.8977
C 21 4.8623 2.0595 4.4040 5.4965 1.3514 2.7257
C 22 5.8083 2.0633 4.7750 6.3536 1.3512 2.3920
C 23 5.8457 2.0573 3.7242 6.0812 2.3863 1.3454
C 24 4.9333 2.0553 2.5670 5.0410 2.7215 1.3473
C 25 2.0523 4.9092 2.3160 1.3459 5.5348 5.0317
C 26 2.0512 5.8287 3.4751 1.3470 6.3603 6.0785
C 27 2.0565 5.8106 4.5967 2.3907 6.0246 6.3685
C 28 2.0550 4.8768 4.2856 2.7204 4.9640 5.5223
C 29 1.3464 3.2351 2.6447 2.0809 3.4706 3.8196
C 30 1.3830 3.2506 1.1628 1.4162 3.8228 3.5038
C 31 3.1068 1.4476 2.6755 3.6838 1.5246 2.1777
C 32 3.1491 1.4786 1.2486 3.3778 2.2102 1.5451
C 33 2.3315 5.6356 3.0859 1.5593 6.2353 5.7893
C 34 2.3333 5.6085 4.7734 2.8504 5.7261 6.2302
C 35 5.5942 2.3369 4.9175 6.2045 1.5597 2.8529
C 36 5.6587 2.3369 3.3383 5.7983 2.8529 1.5597
C 37 1.4494 2.7928 2.1010 2.0623 3.1248 3.3221
C 38 1.4515 2.7816 1.3568 1.7861 3.2849 3.1460
C 39 2.6974 1.5283 2.1087 3.2099 1.8599 2.1352
C 40 2.7202 1.5041 1.4514 3.0730 2.0948 1.8632
C 7 C 8 C 9 Cl 10 Cl 11 Fe 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.7992 0.0000
C 9 1.3314 2.6008 0.0000
Cl 10 4.0235 2.1223 2.7239 0.0000
Cl 11 3.0313 2.8425 1.9338 1.3993 0.0000
Fe 12 2.4401 1.3820 1.2211 2.1417 2.0731 0.0000
C 13 4.4730 1.5304 3.5617 3.6473 4.3001 2.4503
C 14 5.6378 2.0531 4.5691 3.8213 4.8283 3.3610
C 15 5.8289 2.0453 4.5807 2.9736 4.2370 3.3905
C 16 4.9237 1.5267 3.6071 1.6327 2.9393 2.5425
C 17 2.0681 3.5873 1.5179 2.6740 1.3156 2.3922
C 18 1.6121 4.5770 2.0476 3.9927 2.6575 3.2323
C 19 0.7775 4.5714 2.0491 4.6560 3.5360 3.2045
C 20 0.7766 3.5771 1.5262 4.2153 3.4351 2.3260
C 21 4.9521 2.3037 4.1721 4.4199 5.0506 3.1346
C 22 6.0246 2.6800 5.0596 4.5666 5.5089 3.8884
C 23 6.3789 2.6743 5.0892 3.1088 4.4691 3.9462
C 24 5.5603 2.3000 4.2306 1.8635 3.2609 3.2436
C 25 2.7209 4.2079 2.2972 2.9502 1.5621 3.1057
C 26 2.3841 5.0753 2.6714 4.1833 2.7881 3.7869
C 27 1.3453 5.0679 2.6764 5.3570 4.2885 3.7433
C 28 1.3457 4.1933 2.3014 4.9790 4.2060 3.0259
C 29 1.3985 2.5022 0.9053 3.2787 2.7539 1.2633
C 30 2.1249 2.5108 0.9429 1.9331 0.9921 1.3586
C 31 3.3430 0.9558 2.3702 2.8797 3.2508 1.2788
C 32 3.7325 0.9892 2.4123 1.1338 2.0089 1.4024
C 33 2.8508 4.9158 2.7763 3.7251 2.3366 3.7375
C 34 1.5562 4.9045 2.7800 5.5033 4.5837 3.6712
C 35 5.7137 2.7800 4.8839 4.8296 5.6075 3.7918
C 36 6.2596 2.7800 4.9367 2.6396 4.0369 3.8864
C 37 1.7676 2.0325 0.7385 2.7094 2.2962 0.7075
C 38 2.0562 2.0139 0.7248 2.0368 1.5122 0.7350
C 39 3.0415 0.8062 1.9297 2.3724 2.6718 0.7476
C 40 3.2260 0.7678 1.9489 1.6403 2.1066 0.8061
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.3530 0.0000
C 15 2.3929 1.4500 0.0000
C 16 2.6958 2.3934 1.3437 0.0000
C 17 4.8408 5.6404 5.3011 4.0844 0.0000
C 18 5.6082 6.5928 6.4512 5.3109 1.3428 0.0000
C 19 5.2364 6.4137 6.5950 5.6561 2.3843 1.4507
C 20 4.0008 5.2475 5.6209 4.8683 2.6805 2.3877
C 21 0.7734 1.5614 2.8867 3.4018 5.5226 6.2013
C 22 1.5556 0.7771 2.1722 3.1697 6.2364 7.1047
C 23 3.1676 2.1660 0.7753 1.5514 5.6356 6.8566
C 24 3.4018 2.8851 1.5534 0.7734 4.5061 5.7926
C 25 5.5368 6.2516 5.7778 4.4968 0.7794 1.5549
C 26 6.2149 7.1200 6.8471 5.6337 1.5502 0.7722
C 27 5.5494 6.7961 7.1112 6.2563 3.1589 2.1691
C 28 4.4028 5.7087 6.2187 5.5546 3.3884 2.8817
C 29 3.0753 4.2505 4.5474 3.7991 2.4098 2.6872
C 30 3.7877 4.5637 4.2768 3.1229 1.0770 2.1893
C 31 1.1927 2.3010 2.7939 2.4802 3.6686 4.4175
C 32 2.5175 2.8311 2.3115 1.1954 2.9904 4.1572
C 33 6.1869 6.9673 6.5407 5.2681 1.3463 1.3502
C 34 5.1772 6.4766 6.9424 6.2136 3.5911 2.7957
C 35 1.3419 1.3519 2.8007 3.6024 6.1827 6.9250
C 36 3.6063 2.8009 1.3514 1.3442 5.2774 6.5556
C 37 2.8421 3.9088 4.0688 3.2496 2.2014 2.7702
C 38 3.1844 4.0469 3.9205 2.8943 1.6572 2.5648
C 39 1.7091 2.6409 2.8444 2.2509 3.1323 3.9657
C 40 2.1974 2.8187 2.6335 1.7379 2.8237 3.8550
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.3437 0.0000
C 21 5.6920 4.3965 0.0000
C 22 6.7904 5.5542 1.3511 0.0000
C 23 7.1309 6.2352 3.6514 2.8292 0.0000
C 24 6.2691 5.5631 4.0708 3.6527 1.3473 0.0000
C 25 2.8837 3.3936 6.2392 6.8828 6.0308 4.8135
C 26 2.1663 3.1592 6.8427 7.6750 7.1846 6.0353
C 27 0.7753 1.5505 5.9201 7.1013 7.6894 6.9029
C 28 1.5522 0.7753 4.6884 5.9305 6.8671 6.2689
C 29 2.1680 1.0792 3.5774 4.6262 5.1561 4.5068
C 30 2.7246 2.4566 4.4893 5.1618 4.6673 3.6355
C 31 4.1168 2.9558 1.8558 2.7040 3.5003 3.2535
C 32 4.4611 3.7150 3.2907 3.5379 2.7098 1.8485
C 33 2.8001 3.5972 6.8644 7.5766 6.8046 5.5881
C 34 1.3457 1.3453 5.4647 6.7074 7.5712 6.9058
C 35 6.4589 5.1697 0.7759 0.7836 3.5128 4.1808
C 36 6.9838 6.2119 4.1849 3.5175 0.7848 0.7761
C 37 2.5422 1.6200 3.4364 4.3599 4.6452 3.9443
C 38 2.7662 2.1785 3.8679 4.6046 4.3950 3.5067
C 39 3.8183 2.7770 2.4150 3.1439 3.4801 3.0119
C 40 3.9800 3.1307 2.9567 3.4444 3.1529 2.4518
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.3468 0.0000
C 27 3.6491 2.8264 0.0000
C 28 4.0644 3.6440 1.3437 0.0000
C 29 3.1883 3.3963 2.5769 1.7629 0.0000
C 30 1.7505 2.5852 3.4386 3.2308 1.7754 0.0000
C 31 4.3837 5.0229 4.5003 3.4704 1.9505 2.6344
C 32 3.4993 4.5356 5.0693 4.4272 2.6643 1.9717
C 33 0.7752 0.7846 3.5139 4.1773 3.6126 2.4151
C 34 4.1759 3.5062 0.7766 0.7775 2.4204 3.6541
C 35 6.8765 7.5468 6.6956 5.4628 4.3305 5.1284
C 36 5.5893 6.8097 7.5958 6.8931 5.1411 4.3870
C 37 2.9718 3.4093 3.0465 2.3336 0.5775 1.3673
C 38 2.3768 3.0754 3.4010 2.9434 1.2948 0.6452
C 39 3.8302 4.5333 4.2823 3.3872 1.7077 2.0800
C 40 3.4405 4.3246 4.5421 3.8203 2.0618 1.7489
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 1.7876 0.0000
C 33 5.0123 4.2504 0.0000
C 34 4.2217 5.0573 4.1436 0.0000
C 35 2.5260 3.7317 7.5287 6.2386 0.0000
C 36 3.6984 2.5271 6.3637 7.5572 4.1500 0.0000
C 37 1.6574 2.0974 3.4983 2.9648 4.1549 4.5937
C 38 2.0125 1.6991 3.0027 3.4776 4.5262 4.2177
C 39 0.5790 1.3441 4.4786 4.0997 3.0509 3.5536
C 40 1.2532 0.6486 4.1488 4.4760 3.5014 3.0812
C 37 C 38 C 39 C 40
--------------------------------------------
C 37 0.0000
C 38 0.7875 0.0000
C 39 1.2807 1.4776 0.0000
C 40 1.5136 1.2958 0.7333 0.0000
ATOMIC CHARGES
P 1 0.0000000000
P 2 0.0000000000
Pd 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
Cl 10 0.0000000000
Cl 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
C 40 0.0000000000
BOND ANGLES
25 33 26 Car Car Car 119.416
33 26 18 Car Car Car 120.295
27 34 28 Car Car Car 119.675
34 28 20 Car Car Car 120.072
21 35 22 Car Car Car 120.076
35 22 14 Car Car Car 120.038
23 36 24 Car Car Car 119.343
36 24 16 Car Car Car 120.337
37 38 30 C3 C3 C3 145.066
38 30 9 C3 C3 C3 50.127
39 40 32 C3 C3 C3 153.096
40 32 8 C3 C3 C3 50.881
30 38 37 C3 C3 C3 145.066
38 37 29 C3 C3 C3 142.612
28 34 27 Car Car Car 119.675
34 27 19 Car Car Car 120.253
26 33 25 Car Car Car 119.416
33 25 17 Car Car Car 119.993
32 40 39 C3 C3 C3 153.096
40 39 31 C3 C3 C3 145.206
24 36 23 Car Car Car 119.343
36 23 15 Car Car Car 120.051
22 35 21 Car Car Car 120.076
35 21 13 Car Car Car 120.028
TORSION ANGLES
17 4 1 7 179.974
17 4 1 9 0.026
18 4 1 7 0.026
18 4 1 9 179.974
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 0.026
15 6 2 8 179.974
16 6 2 5 179.974
16 6 2 8 0.026
19 7 1 4 0.026
19 7 1 9 179.974
20 7 1 4 179.974
20 7 1 9 0.026
31 8 2 5 0.026
31 8 2 6 179.974
32 8 2 5 179.974
32 8 2 6 0.026
29 9 1 4 179.974
29 9 1 7 0.026
30 9 1 4 0.026
30 9 1 7 179.974
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 18 0.026
26 18 4 1 179.974
26 18 4 17 0.026
27 19 7 1 179.974
27 19 7 20 0.026
28 20 7 1 179.974
28 20 7 19 0.026
35 21 13 5 0.026
35 22 14 5 0.026
36 23 15 6 0.026
36 24 16 6 0.026
33 25 17 4 0.026
33 26 18 4 0.026
34 27 19 7 0.026
34 28 20 7 0.026
37 29 9 1 179.974
37 29 9 30 0.026
38 30 9 1 179.974
38 30 9 29 0.026
39 31 8 2 179.974
39 31 8 32 0.026
40 32 8 2 179.974
40 32 8 31 0.026
25 33 26 18 0.026
27 34 28 20 0.026
21 35 22 14 0.026
23 36 24 16 0.026
38 37 29 9 0.026
37 38 30 9 0.026
40 39 31 8 0.026
39 40 32 8 0.026
30 38 37 29 0.026
28 34 27 19 0.026
26 33 25 17 0.026
32 40 39 31 0.026
24 36 23 15 0.026
22 35 21 13 0.026
|