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1,6,7,12-tetrachloroperylene tetracarboxylic acid dianhydride
1,6,7,12-tetrachloroperylene tetracarboxylic acid dianhydride ID: API-9356
CAS:156028-26-1
Supplier:APIchem

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SMILES:c1(c2c(c3c4c(c(c5c6c(ccc7ccc(c(c67)c1c35)Cl)Cl)Cl)C(=O)OC4=O)C(=O)OC2=O)Cl	ChemMol.com
FORMULA: C24H4Cl4O6
MASS: 530.0970
EXACT MASS: 527.8761986
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6384     1.5230     0.0000 
   C   4    3.0477     2.6384     1.5230     0.0000 
   C   5    4.5708     4.0301     2.6384     1.5230     0.0000 
   C   6    5.4930     5.2763     4.0298     2.6379     1.5230     0.0000 
   C   7    5.2773     5.4915     4.5690     3.0460     2.6379     1.5230 
   C   8    4.0308     4.5690     4.0291     2.6379     3.0460     2.6379 
   C   9    4.5708     5.4918     5.2758     4.0298     4.5690     4.0292 
   C  10    6.0938     6.9800     6.6390     5.2766     5.4919     4.5695 
   C  11    6.9803     8.0591     7.9137     6.6391     6.9797     6.0924 
   C  12    6.6388     7.9133     8.0583     6.9792     7.6150     6.9793 
   C  13    5.2756     6.6377     6.9781     6.0915     6.9788     6.6381 
   C  14    5.4900     6.9777     7.6133     6.9784     8.0582     7.9130 
   C  15    4.5669     6.0899     6.9770     6.6373     7.9125     8.0578 
   C  16    3.0438     4.5669     5.4888     5.2743     6.6371     6.9779 
   C  17    2.6377     4.0283     4.5672     4.0283     5.2746     5.4900 
   C  18    4.0300     5.2753     5.4903     4.5685     5.4907     5.2751 
   C  19    1.5230     2.6364     3.0442     2.6374     4.0292     4.5690 
   C  20    2.6395     3.0460     2.6374     1.5230     2.6379     3.0460 
  Cl  21    2.6349     4.0271     5.2733     5.4898     6.9779     7.6137 
  Cl  22    6.9813     7.6159     6.9799     5.4921     5.2766     4.0302 
  Cl  23    6.6400     6.9794     6.0920     4.5690     4.0295     2.6379 
  Cl  24    1.5230     2.6384     4.0301     4.5707     6.0937     6.9810 
   C  25    2.7822     1.5230     2.4642     3.9053     5.0957     6.4885 
   O  26    3.4379     2.7140     3.9409     5.3065     6.5791     7.9289 
   C  27    3.9054     2.4643     1.5231     2.7823     3.3090     4.8303 
   O  28    5.3066     3.9409     2.7141     3.4380     3.2582     4.6940 
   C  29    5.7033     4.8311     3.3098     2.7827     1.5230     2.4643 
   O  30    5.8889     4.6952     3.2596     3.4388     2.7140     3.9409 
   C  31    6.8952     6.4888     5.0958     3.9051     2.4643     1.5230 
   O  32    8.2067     7.9291     6.5792     5.3062     3.9409     2.7140 
   O  33    3.9665     2.4643     2.4643     3.9665     4.7639     6.2701 
   O  34    7.0000     6.2708     4.7645     3.9667     2.4643     2.4643 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6374     1.5231     0.0000 
   C  10    3.0464     2.6387     1.5230     0.0000 
   C  11    4.5694     4.0300     2.6379     1.5230     0.0000 
   C  12    5.4912     4.5690     3.0460     2.6379     1.5230     0.0000 
   C  13    5.2753     4.0290     2.6379     3.0460     2.6379     1.5230 
   C  14    6.6379     5.2751     4.0295     4.5690     4.0294     2.6379 
   C  15    6.9782     5.4902     4.5690     5.4912     5.2758     4.0294 
   C  16    6.0907     4.5677     4.0295     5.2758     5.4912     4.5690 
   C  17    4.5677     3.0447     2.6380     4.0295     4.5690     4.0295 
   C  18    4.0286     2.6372     1.5230     2.6380     3.0460     2.6379 
   C  19    4.0298     2.6385     3.0478     4.5708     5.4927     5.2768 
   C  20    2.6379     1.5230     2.6385     4.0303     5.2763     5.4913 
  Cl  21    6.9781     5.4902     5.2761     6.6388     6.9793     6.0920 
  Cl  22    2.6387     3.0469     2.6377     1.5230     2.6382     4.0297 
  Cl  23    1.5230     2.6379     3.0451     2.6379     4.0298     5.2758 
  Cl  24    6.6402     5.2773     5.4935     6.9813     7.6163     6.9799 
   C  25    6.8936     6.0669     7.0141     8.5027     9.5722     9.3735 
   O  26    8.2051     7.2248     7.9767     9.4959    10.4181    10.0180 
   C  27    5.7014     5.4127     6.7407     8.0489     9.3740     9.5715 
   O  28    5.8869     5.9882     7.4461     8.5923    10.0182    10.4171 
   C  29    3.9051     4.5468     6.0670     6.8941     8.4037     9.1103 
   O  30    5.3062     5.7109     7.2249     8.2056     9.6887    10.2606 
   C  31    2.7827     4.1134     5.4128     5.7019     7.2010     8.2453 
   O  32    3.4388     4.9446     5.9883     5.8874     7.2830     8.5217 
   O  33    6.9981     6.4817     7.6576     9.0678    10.2857    10.2851 
   O  34    3.9667     5.0395     6.4818     6.9987     8.5183     9.4432 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5230     0.0000 
   C  15    2.6379     1.5230     0.0000 
   C  16    3.0460     2.6379     1.5230     0.0000 
   C  17    2.6379     3.0460     2.6379     1.5230     0.0000 
   C  18    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C  19    4.0302     4.5690     4.0288     2.6369     1.5230     2.6389 
   C  20    4.5686     5.4904     5.2746     4.0280     2.6367     3.0456 
  Cl  21    4.5690     4.0293     2.6377     1.5230     2.6381     4.0296 
  Cl  22    4.5690     6.0920     6.9792     6.6384     5.2757     4.0294 
  Cl  23    5.4907     6.9787     7.6141     6.9781     5.4901     4.5681 
  Cl  24    5.4917     5.2752     4.0281     2.6372     3.0473     4.5703 
   C  25    8.0477     8.2437     7.1986     5.6997     5.4122     6.7403 
   O  26    8.5916     8.5204     7.2809     5.8859     5.9886     7.4464 
   C  27    8.5010     9.1086     8.4010     6.8912     6.0654     7.0127 
   O  28    9.4938    10.2589     9.6860     8.2026     7.2229     7.9747 
   C  29    8.5016     9.5713     9.3728     8.0471     6.7396     7.0130 
   O  30    9.4946    10.4171    10.0171     8.5908     7.4454     7.9754 
   C  31    8.0481     9.3733     9.5710     8.5007     7.0123     6.7400 
   O  32    8.5917    10.0177    10.4169     9.4937     7.9746     7.4457 
   O  33    9.0663     9.4416     8.5157     6.9961     6.4807     7.6567 
   O  34    9.0668    10.2849    10.2845     9.0658     7.6562     7.6568 

              C  19      C  20     Cl  21     Cl  22     Cl  23     Cl  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.5231     0.0000 
  Cl  21    3.0447     4.5677     0.0000 
  Cl  22    5.4929     4.5699     7.9138     0.0000 
  Cl  23    5.2763     4.0295     8.0580     1.5234     0.0000 
  Cl  24    2.6389     4.0311     1.5209     8.0611     7.9152     0.0000 
   C  25    4.1119     4.5467     4.8280     9.1111     8.4033     3.3089 
   O  26    4.9435     5.7110     4.6926    10.2615     9.6884     3.2582 
   C  27    4.5451     4.1128     6.4858     8.2458     7.2005     5.0957 
   O  28    5.7092     4.9438     7.9261     8.5220     7.2823     6.5792 
   C  29    5.4128     4.1134     8.2438     6.4889     5.0952     7.2023 
   O  30    5.9883     4.9446     8.5202     7.9293     6.5787     7.2842 
   C  31    6.0670     4.5468     9.1089     4.8307     3.3090     8.4049 
   O  32    7.2249     5.7109    10.2594     4.6945     3.2587     9.6900 
   O  33    5.0378     5.0391     6.2677     9.4439     8.5178     4.7638 
   O  34    6.4818     5.0395     9.4418     6.2706     4.7638     8.5196 

              C  25      O  26      C  27      O  28      C  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    1.5229     0.0000 
   C  27    2.4643     3.9409     0.0000 
   O  28    3.9410     5.3612     1.5230     0.0000 
   C  29    5.5447     7.0675     3.2718     2.5206     0.0000 
   O  30    4.9836     6.4593     2.5213     1.2335     1.5230     0.0000 
   C  31    7.5399     9.0352     5.5443     4.9827     2.4642     3.9409 
   O  32    9.0352    10.5193     7.0672     6.4586     3.9409     5.3612 
   O  33    1.5230     2.7140     1.5230     2.7140     4.7890     3.8910 
   O  34    7.0592     8.5820     4.7891     3.8906     1.5230     2.7140 

              C  31      O  32      O  33      O  34
              --------------------------------------------
   C  31    0.0000 
   O  32    1.5230     0.0000 
   O  33    7.0588     8.5817     0.0000 
   O  34    1.5230     2.7140     6.3010     0.0000 



ATOMIC CHARGES
   C   1    0.0641070275
   C   2    0.0928916490
   C   3    0.0833855642
   C   4    0.0130188452
   C   5    0.0833855642
   C   6    0.0928916490
   C   7    0.0641070275
   C   8    0.0116359219
   C   9    0.0114229528
   C  10    0.0576719363
   C  11    0.0113940329
   C  12    0.0008661749
   C  13    0.0001055617
   C  14    0.0008661749
   C  15    0.0113940329
   C  16    0.0576719363
   C  17    0.0114229528
   C  18    0.0016785907
   C  19    0.0116359219
   C  20    0.0020974252
  Cl  21   -0.0822444550
  Cl  22   -0.0822444550
  Cl  23   -0.0820286949
  Cl  24   -0.0820286949
   C  25    0.3490048369
   O  26   -0.2443691799
   C  27    0.3482038783
   O  28   -0.2443987741
   C  29    0.3482038783
   O  30   -0.2443987741
   C  31    0.3490048369
   O  32   -0.2443691799
   O  33   -0.3859930820
   O  34   -0.3859930820


BOND ANGLES
   2    1   19  Car  Car  Car    119.885
   2    1   24  Car  Car   Cl    120.038
  19    1   24  Car  Car   Cl    120.076
   1    2    3  Car  Car  Car    120.038
   1    2   25  Car  Car   C2    131.959
   3    2   25  Car  Car   C2    108.003
   2    3    4  Car  Car  Car    120.039
   2    3   27  Car  Car   C2    108.001
   4    3   27  Car  Car   C2    131.960
   3    4    5  Car  Car  Car    120.037
   3    4   20  Car  Car  Car    119.963
   5    4   20  Car  Car  Car    120.000
   4    5    6  Car  Car  Car    119.999
   4    5   29  Car  Car   C2    132.002
   6    5   29  Car  Car   C2    107.998
   5    6    7  Car  Car  Car    119.999
   5    6   31  Car  Car   C2    107.998
   7    6   31  Car  Car   C2    132.002
   6    7    8  Car  Car  Car    120.000
   6    7   23  Car  Car   Cl    119.999
   8    7   23  Car  Car   Cl    120.001
   7    8    9  Car  Car  Car    119.961
   7    8   20  Car  Car  Car    120.001
   9    8   20  Car  Car  Car    120.038
   8    9   10  Car  Car  Car    120.057
   8    9   18  Car  Car  Car    119.941
  10    9   18  Car  Car  Car    120.002
   9   10   11  Car  Car  Car    119.998
   9   10   22  Car  Car   Cl    119.980
  11   10   22  Car  Car   Cl    120.022
  10   11   12  Car  Car  Car    120.003
  11   12   13  Car  Car  Car    119.999
  12   13   14  Car  Car  Car    119.999
  12   13   18  Car  Car  Car    120.001
  14   13   18  Car  Car  Car    120.000
  13   14   15  Car  Car  Car    119.999
  14   15   16  Car  Car  Car    120.001
  15   16   17  Car  Car  Car    120.000
  15   16   21  Car  Car   Cl    119.982
  17   16   21  Car  Car   Cl    120.018
  16   17   18  Car  Car  Car    119.999
  16   17   19  Car  Car  Car    119.926
  18   17   19  Car  Car  Car    120.075
  13   18   17  Car  Car  Car    120.001
   9   18   17  Car  Car  Car    120.002
   9   18   13  Car  Car  Car    119.996
   1   19   17  Car  Car  Car    119.981
  17   19   20  Car  Car  Car    119.906
   1   19   20  Car  Car  Car    120.113
   4   20   19  Car  Car  Car    119.961
   8   20   19  Car  Car  Car    120.038
   4   20    8  Car  Car  Car    120.001
   2   25   26  Car   C2   O2    126.004
  26   25   33   O2   C2   O3    125.998
   2   25   33  Car   C2   O3    107.998
   3   27   28  Car   C2   O2    126.000
  28   27   33   O2   C2   O3    126.004
   3   27   33  Car   C2   O3    107.996
   5   29   30  Car   C2   O2    125.997
  30   29   34   O2   C2   O3    126.001
   5   29   34  Car   C2   O3    108.002
   6   31   32  Car   C2   O2    125.997
  32   31   34   O2   C2   O3    126.001
   6   31   34  Car   C2   O3    108.002
  25   33   27   C2   O3   C2    108.002
  29   34   31   C2   O3   C2    107.998


TORSION ANGLES
  19    1    2    3      0.026
  19    1    2   25    179.974
  24    1    2    3    179.974
  24    1    2   25      0.026
   1    2    3    4      0.026
   1    2    3   27    179.974
  25    2    3    4    179.974
  25    2    3   27      0.026
   2    3    4    5    179.974
   2    3    4   20      0.026
  27    3    4    5      0.026
  27    3    4   20    179.974
   3    4    5    6    179.974
   3    4    5   29      0.026
  20    4    5    6      0.026
  20    4    5   29    179.974
   4    5    6    7      0.026
   4    5    6   31    179.974
  29    5    6    7    179.974
  29    5    6   31      0.026
   5    6    7    8      0.026
   5    6    7   23    179.974
  31    6    7    8    179.974
  31    6    7   23      0.026
   6    7    8    9    179.974
   6    7    8   20      0.026
  23    7    8    9      0.026
  23    7    8   20    179.974
   7    8    9   10      0.026
   7    8    9   18    179.974
  20    8    9   10    179.974
  20    8    9   18      0.026
   8    9   10   11    179.974
   8    9   10   22      0.026
  18    9   10   11      0.026
  18    9   10   22    179.974
   9   10   11   12      0.026
  22   10   11   12    179.974
  10   11   12   13      0.026
  11   12   13   14    179.974
  11   12   13   18      0.026
  12   13   14   15    179.974
  18   13   14   15      0.026
  13   14   15   16      0.026
  14   15   16   17      0.026
  14   15   16   21    179.974
  15   16   17   18      0.026
  15   16   17   19    179.974
  21   16   17   18    179.974
  21   16   17   19      0.026
  16   17   18   13      0.026
  16   17   18    9    179.974
  19   17   18   13    179.974
  19   17   18    9      0.026
  12   13   18   17    179.974
  12   13   18    9      0.026
  14   13   18   17      0.026
  14   13   18    9    179.974
   8    9   18   17      0.026
   8    9   18   13    179.974
  10    9   18   17    179.974
  10    9   18   13      0.026
  16   17   19    1      0.026
  16   17   19   20    179.974
  18   17   19    1    179.974
  18   17   19   20      0.026
   2    1   19   17    179.974
   2    1   19   20      0.026
  24    1   19   17      0.026
  24    1   19   20    179.974
  17   19   20    4    179.974
  17   19   20    8      0.026
   1   19   20    4      0.026
   1   19   20    8    179.974
   3    4   20   19      0.026
   3    4   20    8    179.974
   5    4   20   19    179.974
   5    4   20    8      0.026
   7    8   20   19    179.974
   7    8   20    4      0.026
   9    8   20   19      0.026
   9    8   20    4    179.974
   1    2   25   26      0.026
   1    2   25   33    179.974
   3    2   25   26    179.974
   3    2   25   33      0.026
   2    3   27   28    179.974
   2    3   27   33      0.026
   4    3   27   28      0.026
   4    3   27   33    179.974
   4    5   29   30      0.026
   4    5   29   34    179.974
   6    5   29   30    179.974
   6    5   29   34      0.026
   5    6   31   32    179.974
   5    6   31   34      0.026
   7    6   31   32      0.026
   7    6   31   34    179.974
  26   25   33   27    179.974
   2   25   33   27      0.026
  28   27   33   25    179.974
   3   27   33   25      0.026
  30   29   34   31    179.974
   5   29   34   31      0.026
  32   31   34   29    179.974
   6   31   34   29      0.026