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Poly(3-hexylthiophene-2,5-diyl)
Poly(3-hexylthiophene-2,5-diyl) ID: API-28818
CAS:104934-50-1
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ---------------------------------
   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
   8    1   10  Car   S2  Car    107.997
   3    2    4   C3   C3   C3    119.998
   3    2   14   C3   C3   HC     79.998
   3    2   15   C3   C3   HC    159.998
   4    2   14   C3   C3   HC    160.004
   4    2   15   C3   C3   HC     80.004
  14    2   15   HC   C3   HC     80.000
   2    3    5   C3   C3   C3    120.003
   2    3   16   C3   C3   HC     79.998
   2    3   17   C3   C3   HC    159.998
   5    3   16   C3   C3   HC    159.999
   5    3   17   C3   C3   HC     79.999
  16    3   17   HC   C3   HC     80.000
   2    4    6   C3   C3  Car    119.994
   2    4   18   C3   C3   HC    160.004
   2    4   19   C3   C3   HC     80.004
   6    4   18  Car   C3   HC     80.001
   6    4   19  Car   C3   HC    160.001
  18    4   19   HC   C3   HC     80.000
   3    5    7   C3   C3   C3    120.000
   3    5   20   C3   C3   HC    159.999
   3    5   21   C3   C3   HC     79.999
   7    5   20   C3   C3   HC     80.001
   7    5   21   C3   C3   HC    160.001
  20    5   21   HC   C3   HC     80.000
   4    6    8   C3  Car  Car    126.000
   4    6    9   C3  Car  Car    126.001
   8    6    9  Car  Car  Car    107.998
   5    7   11   C3   C3   C3    119.997
   5    7   22   C3   C3   HC     79.995
   5    7   23   C3   C3   HC    160.001
  11    7   22   C3   C3   HC    160.009
  11    7   23   C3   C3   HC     80.002
  22    7   23   HC   C3   HC     80.007
   1    8    6   S2  Car  Car    108.003
   1    8   12   S2  Car   C3    126.000
   6    8   12  Car  Car   C3    125.997
   6    9   10  Car  Car  Car    107.998
   6    9   24  Car  Car   HC    126.005
  10    9   24  Car  Car   HC    125.997
   1   10    9   S2  Car  Car    108.003
   1   10   13   S2  Car   C3    126.000
   9   10   13  Car  Car   C3    125.997
   7   11   25   C3   C3   HC     89.991
   7   11   26   C3   C3   HC    179.974
   7   11   27   C3   C3   HC     90.000
  25   11   26   HC   C3   HC     90.008
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
   8   12   28  Car   C3   HC     89.999
   8   12   29  Car   C3   HC    179.974
   8   12   30  Car   C3   HC     89.992
  28   12   29   HC   C3   HC     89.997
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.012
  10   13   31  Car   C3   HC     90.001
  10   13   32  Car   C3   HC    179.974
  10   13   33  Car   C3   HC     89.999
  31   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