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1,6,7,12-tetrachloroperylene tetracarboxylic acid dianhydride |
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ID: API-9356 CAS:156028-26-1 Supplier:APIchem 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
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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
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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
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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
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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
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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
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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
19 1 2 Car Car Car 119.885
1 2 3 Car Car Car 120.038
1 2 25 Car Car C2 131.959
24 1 2 Cl Car Car 120.038
1 2 3 Car Car Car 120.038
1 2 25 Car Car C2 131.959
25 2 3 C2 Car Car 108.003
2 3 4 Car Car Car 120.039
2 3 27 Car Car C2 108.001
27 3 4 C2 Car Car 131.960
3 4 5 Car Car Car 120.037
3 4 20 Car Car Car 119.963
20 4 5 Car Car Car 120.000
4 5 6 Car Car Car 119.999
4 5 29 Car Car C2 132.002
29 5 6 C2 Car Car 107.998
5 6 7 Car Car Car 119.999
5 6 31 Car Car C2 107.998
31 6 7 C2 Car Car 132.002
6 7 8 Car Car Car 120.000
6 7 23 Car Car Cl 119.999
23 7 8 Cl Car Car 120.001
7 8 9 Car Car Car 119.961
7 8 20 Car Car Car 120.001
20 8 9 Car Car Car 120.038
8 9 10 Car Car Car 120.057
8 9 18 Car Car Car 119.941
18 9 10 Car Car Car 120.002
9 10 11 Car Car Car 119.998
9 10 22 Car Car Cl 119.980
22 10 11 Cl Car Car 120.022
10 11 12 Car Car Car 120.003
18 13 14 Car Car Car 120.000
13 14 15 Car Car Car 119.999
21 16 17 Cl Car Car 120.018
16 17 18 Car Car Car 119.999
16 17 19 Car Car Car 119.926
19 17 18 Car Car Car 120.075
14 13 18 Car Car Car 120.000
10 9 18 Car Car Car 120.002
18 17 19 Car Car Car 120.075
17 19 20 Car Car Car 119.906
2 1 19 Car Car Car 119.885
1 19 20 Car Car Car 120.113
24 1 19 Cl Car Car 120.076
1 19 20 Car Car Car 120.113
5 4 20 Car Car Car 120.000
9 8 20 Car Car Car 120.038
17 16 21 Car Car Cl 120.018
11 10 22 Car Car Cl 120.022
8 7 23 Car Car Cl 120.001
2 1 24 Car Car Cl 120.038
19 1 24 Car Car Cl 120.076
33 25 26 O3 C2 O2 125.998
3 2 25 Car Car C2 108.003
2 25 26 Car C2 O2 126.004
2 25 33 Car C2 O3 107.998
33 27 28 O3 C2 O2 126.004
4 3 27 Car Car C2 131.960
3 27 28 Car C2 O2 126.000
3 27 33 Car C2 O3 107.996
34 29 30 O3 C2 O2 126.001
6 5 29 Car Car C2 107.998
5 29 30 Car C2 O2 125.997
5 29 34 Car C2 O3 108.002
34 31 32 O3 C2 O2 126.001
7 6 31 Car Car C2 132.002
6 31 32 Car C2 O2 125.997
6 31 34 Car C2 O3 108.002
26 25 33 O2 C2 O3 125.998
28 27 33 O2 C2 O3 126.004
30 29 34 O2 C2 O3 126.001
32 31 34 O2 C2 O3 126.001
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
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