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Poly(3-hexylthiophene-2,5-diyl) |
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ID: API-28818 CAS:104934-50-1 Supplier:APIchem SMILES:s1c(c(CCCCCC)cc1C)C ChemMol.com FORMULA: C12H20S
MASS: 196.3522
EXACT MASS: 196.1285716
INTERATOMIC DISTANCES
S 1 C 2 C 3 C 4 C 5 C 6
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S 1 0.0000
C 2 3.3317 0.0000
C 3 4.2637 1.0001 0.0000
C 4 2.5877 1.0000 1.7321 0.0000
C 5 5.0580 1.7321 0.9999 2.6457 0.0000
C 6 1.6181 1.7320 2.6458 1.0000 3.4641 0.0000
C 7 5.9717 2.6458 1.7320 3.4641 1.0000 4.3589
C 8 1.0000 2.6767 3.5129 1.7820 4.3965 1.0000
C 9 1.6181 2.0885 3.0883 1.7820 3.7046 1.0000
C 10 1.0000 3.0608 4.0554 2.5876 4.7031 1.6180
C 11 6.7872 3.4642 2.6457 4.3589 1.7321 5.1962
C 12 1.7820 3.1718 3.8234 2.1756 4.7901 1.7821
C 13 1.7820 3.8542 4.8530 3.5202 5.3865 2.5876
H 14 3.7158 0.6200 1.0813 1.5968 1.4156 2.1828
H 15 2.9195 0.6200 1.5968 1.0813 2.1829 1.4155
H 16 4.0032 1.0813 0.6200 1.4156 1.5967 2.4059
H 17 4.7634 1.5968 0.6200 2.1829 1.0812 3.1512
H 18 2.4337 1.5968 2.1829 0.6200 3.1512 1.0813
H 19 3.1347 1.0813 1.4156 0.6200 2.4059 1.5967
H 20 5.4471 2.1829 1.5967 3.1512 0.6200 3.8917
H 21 4.6503 1.4156 1.0812 2.4059 0.6200 3.1021
H 22 5.6680 2.4059 1.4155 3.1021 1.0812 4.0506
H 23 6.4461 3.1513 2.1828 3.8917 1.5967 4.8281
H 24 2.2161 1.9696 2.9448 1.9764 3.4125 1.4538
H 25 7.1424 3.8121 2.9082 4.6402 2.1114 5.5322
H 26 7.3159 4.0131 3.2380 4.9340 2.2901 5.7415
H 27 6.4720 3.1995 2.5121 4.1517 1.5201 4.9156
H 28 1.5990 3.6809 4.3916 2.7019 5.3418 2.1362
H 29 2.3513 3.5861 4.1274 2.5890 5.1178 2.3513
H 30 2.1361 2.7093 3.2740 1.7131 4.2573 1.5989
H 31 2.1362 3.5577 4.5414 3.3804 4.9855 2.5417
H 32 2.3514 4.3888 5.3815 4.1143 5.8562 3.1982
H 33 1.5990 4.2216 5.2199 3.7583 5.8261 2.7750
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 5.2445 0.0000
C 9 4.6797 1.6180 0.0000
C 10 5.6742 1.6180 1.0000 0.0000
C 11 1.0001 6.1233 5.3932 6.3930 0.0000
C 12 5.5229 1.0000 2.5876 2.5876 6.4677 0.0000
C 13 6.3805 2.5876 1.7821 1.0000 7.0125 3.5202
H 14 2.4060 3.1692 2.2946 3.2945 3.1022 3.7463
H 15 3.1513 2.4138 1.5290 2.5233 3.8918 3.0799
H 16 2.1828 3.1646 3.0311 3.9388 3.1512 3.3462
H 17 1.4155 3.9513 3.6737 4.6240 2.4059 4.1385
H 18 3.8917 1.4934 2.0509 2.6728 4.8282 1.6410
H 19 3.1021 2.2510 2.3986 3.2017 4.0507 2.4210
H 20 1.0813 4.8569 4.0010 4.9985 1.4156 5.3198
H 21 1.5967 4.0756 3.2124 4.2116 2.1829 4.5815
H 22 0.6199 4.8783 4.4909 5.4666 1.5968 5.0696
H 23 0.6200 5.6707 5.2190 6.2058 1.0813 5.8644
H 24 4.4088 2.2161 0.6201 1.4538 5.0410 3.1610
H 25 1.1766 6.4210 5.8159 6.8145 0.6200 6.6816
H 26 1.6201 6.6852 5.8776 6.8740 0.6200 7.0610
H 27 1.1767 5.8760 5.0116 6.0058 0.6200 6.3075
H 28 6.1051 1.1766 2.7750 2.5417 7.0371 0.6200
H 29 5.7763 1.6200 3.1982 3.1981 6.7471 0.6200
H 30 4.9500 1.1766 2.5416 2.7748 5.9084 0.6200
H 31 5.9851 2.7749 1.5990 1.1767 6.5614 3.7584
H 32 6.8552 3.1982 2.3514 1.6201 7.4383 4.1144
H 33 6.8094 2.5417 2.1362 1.1766 7.4877 3.3804
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.9745 0.0000
H 15 3.2652 0.7971 0.0000
H 16 4.8127 1.4516 1.6889 0.0000
H 17 5.4478 1.6889 2.2064 0.7971 0.0000
H 18 3.6584 2.2064 1.6889 1.7321 2.5291 0.0000
H 19 4.1399 1.6889 1.4516 0.9350 1.7321 0.7971
H 20 5.5980 1.7321 2.5292 2.2063 1.6888 3.6918
H 21 4.8416 0.9350 1.7321 1.6888 1.4515 2.9753
H 22 6.2402 2.3121 2.9753 1.7320 0.9349 3.4641
H 23 6.9439 2.9753 3.6918 2.5291 1.7320 4.2611
H 24 1.9763 2.0053 1.3521 3.0138 3.5577 2.3870
H 25 7.4817 3.5240 4.2936 3.3354 2.5474 5.0576
H 26 7.4449 3.6063 4.4027 3.7599 3.0232 5.4202
H 27 6.5682 2.7563 3.5532 3.0828 2.4199 4.6702
H 28 3.3804 4.2290 3.5169 3.9376 4.7330 2.2134
H 29 4.1143 4.1849 3.5720 3.5966 4.3670 1.9960
H 30 3.7583 3.3096 2.7151 2.7675 3.5527 1.1205
H 31 0.6200 3.5928 2.9455 4.5746 5.1517 3.6208
H 32 0.6200 4.4572 3.7854 5.3767 5.9856 4.2728
H 33 0.6200 4.4108 3.6628 5.1154 5.7954 3.7982
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9753 0.0000
H 21 2.3121 0.7971 0.0000
H 22 2.6670 1.4515 1.6888 0.0000
H 23 3.4641 1.6889 2.2064 0.7971 0.0000
H 24 2.5516 3.6288 2.8660 4.2974 4.9803 0.0000
H 25 4.2641 1.9300 2.6420 1.6343 0.8924 5.5054
H 26 4.6497 1.8777 2.6726 2.2128 1.6310 5.4881
H 27 3.9245 1.0254 1.8216 1.7880 1.5201 4.6132
H 28 3.0057 5.8524 5.0965 5.6665 6.4627 3.3836
H 29 2.7125 5.6767 4.9709 5.2807 6.0648 3.7612
H 30 1.8593 4.8081 4.0957 4.4791 5.2712 3.0502
H 31 3.9952 5.1465 4.4151 5.8943 6.5664 1.5986
H 32 4.7343 6.0233 5.2898 6.7499 7.4324 2.4539
H 33 4.3685 6.0793 5.3064 6.6263 7.3545 2.4545
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8769 0.0000
H 27 1.2400 0.8768 0.0000
H 28 7.2697 7.6237 6.8528 0.0000
H 29 6.9113 7.3529 6.6370 0.8768 0.0000
H 30 6.0998 6.5088 5.7773 1.2401 0.8769 0.0000
H 31 7.0550 6.9670 6.0909 3.7125 4.3718 3.9033
H 32 7.9305 7.8422 6.9664 3.9385 4.6995 4.3718
H 33 7.9339 7.9424 7.0677 3.1370 3.9384 3.7124
H 31 H 32 H 33
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H 31 0.0000
H 32 0.8769 0.0000
H 33 1.2401 0.8769 0.0000
ATOMIC CHARGES
S 1 -0.0984126774
C 2 -0.0490370395
C 3 -0.0527693313
C 4 -0.0269183779
C 5 -0.0532964799
C 6 -0.0371880367
C 7 -0.0559108410
C 8 -0.0098619411
C 9 -0.0483670444
C 10 -0.0127628298
C 11 -0.0652762786
C 12 -0.0331542669
C 13 -0.0334057365
H 14 0.0268399576
H 15 0.0268399576
H 16 0.0265376566
H 17 0.0265376566
H 18 0.0313412696
H 19 0.0313412696
H 20 0.0265201638
H 21 0.0265201638
H 22 0.0262646418
H 23 0.0262646418
H 24 0.0628286247
H 25 0.0229775121
H 26 0.0229775121
H 27 0.0229775121
H 28 0.0282695850
H 29 0.0282695850
H 30 0.0282695850
H 31 0.0282611953
H 32 0.0282611953
H 33 0.0282611953
BOND ANGLES
10 1 8 Car S2 Car 107.997
1 8 12 S2 Car C3 126.000
8 1 10 Car S2 Car 107.997
1 10 13 S2 Car C3 126.000
4 2 3 C3 C3 C3 119.998
2 3 5 C3 C3 C3 120.003
2 3 16 C3 C3 HC 79.998
2 3 17 C3 C3 HC 159.998
14 2 3 HC C3 C3 79.998
2 3 5 C3 C3 C3 120.003
2 3 16 C3 C3 HC 79.998
2 3 17 C3 C3 HC 159.998
15 2 3 HC C3 C3 159.998
2 3 5 C3 C3 C3 120.003
2 3 16 C3 C3 HC 79.998
2 3 17 C3 C3 HC 159.998
3 2 4 C3 C3 C3 119.998
2 4 6 C3 C3 Car 119.994
2 4 18 C3 C3 HC 160.004
2 4 19 C3 C3 HC 80.004
14 2 4 HC C3 C3 160.004
2 4 6 C3 C3 Car 119.994
2 4 18 C3 C3 HC 160.004
2 4 19 C3 C3 HC 80.004
15 2 4 HC C3 C3 80.004
2 4 6 C3 C3 Car 119.994
2 4 18 C3 C3 HC 160.004
2 4 19 C3 C3 HC 80.004
3 2 14 C3 C3 HC 79.998
4 2 14 C3 C3 HC 160.004
15 2 14 HC C3 HC 80.000
3 2 15 C3 C3 HC 159.998
4 2 15 C3 C3 HC 80.004
14 2 15 HC C3 HC 80.000
16 3 5 HC C3 C3 159.999
3 5 7 C3 C3 C3 120.000
3 5 20 C3 C3 HC 159.999
3 5 21 C3 C3 HC 79.999
17 3 5 HC C3 C3 79.999
3 5 7 C3 C3 C3 120.000
3 5 20 C3 C3 HC 159.999
3 5 21 C3 C3 HC 79.999
5 3 16 C3 C3 HC 159.999
17 3 16 HC C3 HC 80.000
5 3 17 C3 C3 HC 79.999
16 3 17 HC C3 HC 80.000
18 4 6 HC C3 Car 80.001
4 6 8 C3 Car Car 126.000
4 6 9 C3 Car Car 126.001
19 4 6 HC C3 Car 160.001
4 6 8 C3 Car Car 126.000
4 6 9 C3 Car Car 126.001
6 4 18 Car C3 HC 80.001
19 4 18 HC C3 HC 80.000
6 4 19 Car C3 HC 160.001
18 4 19 HC C3 HC 80.000
20 5 7 HC C3 C3 80.001
5 7 11 C3 C3 C3 119.997
5 7 22 C3 C3 HC 79.995
5 7 23 C3 C3 HC 160.001
21 5 7 HC C3 C3 160.001
5 7 11 C3 C3 C3 119.997
5 7 22 C3 C3 HC 79.995
5 7 23 C3 C3 HC 160.001
7 5 20 C3 C3 HC 80.001
21 5 20 HC C3 HC 80.000
7 5 21 C3 C3 HC 160.001
20 5 21 HC C3 HC 80.000
9 6 8 Car Car Car 107.998
6 8 12 Car Car C3 125.997
8 6 9 Car Car Car 107.998
6 9 10 Car Car Car 107.998
6 9 24 Car Car HC 126.005
22 7 11 HC C3 C3 160.009
7 11 25 C3 C3 HC 89.991
7 11 26 C3 C3 HC 179.974
7 11 27 C3 C3 HC 90.000
23 7 11 HC C3 C3 80.002
7 11 25 C3 C3 HC 89.991
7 11 26 C3 C3 HC 179.974
7 11 27 C3 C3 HC 90.000
11 7 22 C3 C3 HC 160.009
23 7 22 HC C3 HC 80.007
11 7 23 C3 C3 HC 80.002
22 7 23 HC C3 HC 80.007
24 9 10 HC Car Car 125.997
9 10 13 Car Car C3 125.997
10 9 24 Car Car HC 125.997
26 11 25 HC C3 HC 90.008
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.008
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
29 12 28 HC C3 HC 89.997
30 12 28 HC C3 HC 179.974
28 12 29 HC C3 HC 89.997
30 12 29 HC C3 HC 90.012
28 12 30 HC C3 HC 179.974
29 12 30 HC C3 HC 90.012
32 13 31 HC C3 HC 90.000
33 13 31 HC C3 HC 179.974
31 13 32 HC C3 HC 90.000
33 13 32 HC C3 HC 90.000
31 13 33 HC C3 HC 179.974
32 13 33 HC C3 HC 90.000
TORSION ANGLES
10 1 8 6 0.026
10 1 8 12 179.974
8 1 10 9 0.026
8 1 10 13 179.974
4 2 3 5 179.974
4 2 3 16 0.026
4 2 3 17 0.026
14 2 3 5 0.026
14 2 3 16 179.974
14 2 3 17 179.974
15 2 3 5 0.026
15 2 3 16 179.974
15 2 3 17 179.974
3 2 4 6 179.974
3 2 4 18 0.026
3 2 4 19 0.026
14 2 4 6 0.026
14 2 4 18 179.974
14 2 4 19 179.974
15 2 4 6 0.026
15 2 4 18 179.974
15 2 4 19 179.974
2 3 5 7 179.974
2 3 5 20 0.026
2 3 5 21 0.026
16 3 5 7 0.026
16 3 5 20 179.974
16 3 5 21 179.974
17 3 5 7 0.026
17 3 5 20 179.974
17 3 5 21 179.974
2 4 6 8 179.974
2 4 6 9 0.026
18 4 6 8 0.026
18 4 6 9 179.974
19 4 6 8 0.026
19 4 6 9 179.974
3 5 7 11 179.974
3 5 7 22 0.026
3 5 7 23 0.026
20 5 7 11 0.026
20 5 7 22 179.974
20 5 7 23 179.974
21 5 7 11 0.026
21 5 7 22 179.974
21 5 7 23 179.974
4 6 8 1 179.974
4 6 8 12 0.026
9 6 8 1 0.026
9 6 8 12 179.974
4 6 9 10 179.974
4 6 9 24 0.026
8 6 9 10 0.026
8 6 9 24 179.974
5 7 11 25 179.974
5 7 11 26 179.974
5 7 11 27 0.026
22 7 11 25 0.026
22 7 11 26 0.026
22 7 11 27 179.974
23 7 11 25 0.026
23 7 11 26 0.026
23 7 11 27 179.974
1 8 12 28 0.026
1 8 12 29 0.026
1 8 12 30 179.974
6 8 12 28 179.974
6 8 12 29 179.974
6 8 12 30 0.026
6 9 10 1 0.026
6 9 10 13 179.974
24 9 10 1 179.974
24 9 10 13 0.026
1 10 13 31 179.974
1 10 13 32 0.026
1 10 13 33 0.026
9 10 13 31 0.026
9 10 13 32 179.974
9 10 13 33 179.974
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