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3,3',4,4'-Biphenyltetracarboxylic dianhydride |
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ID: API-45704 CAS:2420-87-3 Supplier:APIchem SMILES:O1C(=O)c2cc(c3cc4c(cc3)C(=O)OC4=O)ccc2C1=O ChemMol.com FORMULA: C16H6O6
MASS: 294.2152
EXACT MASS: 294.0164379
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 7.5405 0.0000
O 3 1.7763 7.1214 0.0000
O 4 7.1215 1.7763 7.1331 0.0000
O 5 7.8261 1.7764 7.0064 3.5105 0.0000
O 6 1.7764 7.8260 3.5105 7.0064 8.4820 0.0000
C 7 4.2473 3.3000 3.9282 3.2419 3.7444 4.7383
C 8 3.3000 4.2473 3.2418 3.9283 4.7384 3.7443
C 9 5.9447 1.6094 5.6378 1.7763 2.5819 6.2295
C 10 1.6094 5.9447 1.7763 5.6379 6.2296 2.5818
C 11 5.0190 2.5961 4.8850 2.2532 3.4783 5.2320
C 12 2.5962 5.0189 2.2532 4.8850 5.2320 3.4783
C 13 6.1919 1.6094 5.5924 2.5818 1.7764 6.7318
C 14 1.6094 6.1919 2.5818 5.5925 6.7319 1.7763
C 15 3.3000 4.5869 3.7443 3.8628 5.3818 3.2418
C 16 4.5869 3.3000 3.8627 3.7443 3.2419 5.3817
C 17 2.5962 5.5847 3.4782 4.7794 6.3557 2.2533
C 18 5.5848 2.5961 4.7794 3.4782 2.2533 6.3557
C 19 6.8416 0.9940 6.6186 1.0000 2.5788 6.9777
C 20 0.9940 6.8416 1.0000 6.6187 6.9778 2.5788
C 21 7.1858 0.9940 6.5563 2.5787 1.0001 7.6920
C 22 0.9940 7.1858 2.5787 6.5564 7.6920 1.0001
H 23 4.9954 2.8921 5.0798 2.1272 3.9874 4.9962
H 24 2.8922 4.9953 2.1272 5.0798 4.9962 3.9874
H 25 4.2698 3.8842 3.3641 4.3603 3.6504 5.2475
H 26 3.8842 4.2698 4.3602 3.3642 5.2475 3.6503
H 27 5.8885 2.8921 4.9143 3.9873 2.1272 6.7865
H 28 2.8922 5.8884 3.9873 4.9143 6.7865 2.1272
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 2.6458 0.0000
C 10 2.6458 1.7321 4.3590 0.0000
C 11 1.0001 1.7321 1.0000 3.4642 0.0000
C 12 1.7320 1.0000 3.4641 1.0001 2.6458 0.0000
C 13 2.0000 3.0000 1.0000 4.5826 1.7320 3.6055
C 14 3.0000 2.0000 4.5826 1.0000 3.6056 1.7321
C 15 1.7320 1.0000 3.0000 2.0000 2.0000 1.7320
C 16 1.0000 1.7320 2.0000 3.0000 1.7321 2.0000
C 17 2.6457 1.7320 4.0000 1.7321 3.0000 2.0000
C 18 1.7321 2.6458 1.7320 4.0001 2.0000 3.0000
C 19 2.6956 3.5497 0.9941 5.2800 1.8227 4.4208
C 20 3.5497 2.6956 5.2800 0.9941 4.4209 1.8228
C 21 2.9792 3.9773 1.6117 5.5765 2.5575 4.5992
C 22 3.9773 2.9792 5.5765 1.6117 4.5993 2.5576
H 23 1.4158 1.8397 1.4158 3.5192 0.6200 2.8292
H 24 1.8396 1.4158 3.5191 1.4158 2.8292 0.6200
H 25 1.4158 1.8397 2.6200 2.7431 2.2901 1.7732
H 26 1.8397 1.4158 2.7431 2.6200 1.7733 2.2900
H 27 2.2901 3.1408 2.2901 4.3434 2.6200 3.3533
H 28 3.1407 2.2901 4.3433 2.2901 3.3533 2.6200
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 5.0001 0.0000
C 15 3.6056 1.7321 0.0000
C 16 1.7321 3.6056 2.6457 0.0000
C 17 4.5826 1.0001 1.0000 3.4641 0.0000
C 18 1.0000 4.5827 3.4641 1.0001 4.3589 0.0000
C 19 1.6117 5.4101 3.7404 2.9792 4.7249 2.5575
C 20 5.4101 1.6117 2.9792 3.7404 2.5576 4.7250
C 21 0.9941 5.9755 4.5198 2.6956 5.5111 1.8227
C 22 5.9755 0.9941 2.6956 4.5198 1.8228 5.5111
H 23 2.2901 3.4850 1.7733 2.2901 2.7431 2.6200
H 24 3.4849 2.2901 2.2901 1.7732 2.6200 2.7431
H 25 2.2901 3.4849 2.8292 0.6200 3.5191 1.4158
H 26 3.4849 2.2901 0.6200 2.8292 1.4157 3.5192
H 27 1.4158 5.0105 4.0131 1.4158 4.8708 0.6200
H 28 5.0104 1.4158 1.4158 4.0130 0.6200 4.8708
C 19 C 20 C 21 C 22 H 23 H 24
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C 19 0.0000
C 20 6.2236 0.0000
C 21 1.6094 6.4008 0.0000
C 22 6.4008 1.6094 6.9562 0.0000
H 23 1.9872 4.5063 3.0271 4.4632 0.0000
H 24 4.5062 1.9872 4.4631 3.0271 3.1269 0.0000
H 25 3.5979 3.3631 3.2152 4.3296 2.8059 1.3800
H 26 3.3631 3.5979 4.3296 3.2152 1.3801 2.8059
H 27 3.0271 4.9812 1.9872 5.9038 3.2400 3.0000
H 28 4.9811 3.0271 5.9037 1.9872 3.0000 3.2400
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 3.1269 0.0000
H 27 1.6200 4.1077 0.0000
H 28 4.1077 1.6199 5.4053 0.0000
ATOMIC CHARGES
O 1 -0.3860390675
O 2 -0.3860390675
O 3 -0.2444207223
O 4 -0.2444207223
O 5 -0.2444209811
O 6 -0.2444209811
C 7 -0.0170455896
C 8 -0.0170455896
C 9 0.0740045274
C 10 0.0740045274
C 11 -0.0392293941
C 12 -0.0392293941
C 13 0.0734676963
C 14 0.0734676963
C 15 -0.0532136588
C 16 -0.0532136588
C 17 -0.0463799105
C 18 -0.0463799105
C 19 0.3475594852
C 20 0.3475594852
C 21 0.3475414220
C 22 0.3475414220
H 23 0.0631903659
H 24 0.0631903659
H 25 0.0623826211
H 26 0.0623826211
H 27 0.0626032061
H 28 0.0626032061
BOND ANGLES
22 1 20 C2 O3 C2 108.098
20 1 22 C2 O3 C2 108.098
21 2 19 C2 O3 C2 108.098
19 2 21 C2 O3 C2 108.098
11 7 8 Car Car Car 120.001
7 8 12 Car Car Car 119.999
7 8 15 Car Car Car 120.001
16 7 8 Car Car Car 120.001
7 8 12 Car Car Car 119.999
7 8 15 Car Car Car 120.001
8 7 11 Car Car Car 120.001
7 11 23 Car Car HC 119.998
16 7 11 Car Car Car 119.998
7 11 23 Car Car HC 119.998
8 7 16 Car Car Car 120.001
7 16 18 Car Car Car 119.998
7 16 25 Car Car HC 120.002
11 7 16 Car Car Car 119.998
7 16 18 Car Car Car 119.998
7 16 25 Car Car HC 120.002
15 8 12 Car Car Car 120.001
8 12 24 Car Car HC 120.001
12 8 15 Car Car Car 120.001
8 15 17 Car Car Car 120.001
8 15 26 Car Car HC 120.002
13 9 11 Car Car Car 120.001
9 11 23 Car Car HC 120.001
19 9 11 C2 Car Car 132.149
9 11 23 Car Car HC 120.001
11 9 13 Car Car Car 120.001
9 13 18 Car Car Car 120.001
9 13 21 Car Car C2 107.850
19 9 13 C2 Car Car 107.850
9 13 18 Car Car Car 120.001
9 13 21 Car Car C2 107.850
11 9 19 Car Car C2 132.149
13 9 19 Car Car C2 107.850
14 10 12 Car Car Car 119.998
10 12 24 Car Car HC 119.998
20 10 12 C2 Car Car 132.152
10 12 24 Car Car HC 119.998
12 10 14 Car Car Car 119.998
10 14 17 Car Car Car 119.998
10 14 22 Car Car C2 107.850
20 10 14 C2 Car Car 107.850
10 14 17 Car Car Car 119.998
10 14 22 Car Car C2 107.850
12 10 20 Car Car C2 132.152
14 10 20 Car Car C2 107.850
21 13 18 C2 Car Car 132.149
13 18 27 Car Car HC 120.001
18 13 21 Car Car C2 132.149
22 14 17 C2 Car Car 132.152
14 17 28 Car Car HC 119.998
17 14 22 Car Car C2 132.152
26 15 17 HC Car Car 119.998
15 17 28 Car Car HC 120.001
17 15 26 Car Car HC 119.998
25 16 18 HC Car Car 120.000
16 18 27 Car Car HC 119.998
18 16 25 Car Car HC 120.000
TORSION ANGLES
22 1 20 3 179.974
22 1 20 10 0.026
20 1 22 6 179.974
20 1 22 14 0.026
21 2 19 4 179.974
21 2 19 9 0.026
19 2 21 5 179.974
19 2 21 13 0.026
11 7 8 12 179.974
11 7 8 15 0.026
16 7 8 12 0.026
16 7 8 15 179.974
8 7 11 9 179.974
8 7 11 23 0.026
16 7 11 9 0.026
16 7 11 23 179.974
8 7 16 18 179.974
8 7 16 25 0.026
11 7 16 18 0.026
11 7 16 25 179.974
7 8 12 10 179.974
7 8 12 24 0.026
15 8 12 10 0.026
15 8 12 24 179.974
7 8 15 17 179.974
7 8 15 26 0.026
12 8 15 17 0.026
12 8 15 26 179.974
13 9 11 7 0.026
13 9 11 23 179.974
19 9 11 7 179.974
19 9 11 23 0.026
11 9 13 18 0.026
11 9 13 21 179.974
19 9 13 18 179.974
19 9 13 21 0.026
11 9 19 2 179.974
11 9 19 4 0.026
13 9 19 2 0.026
13 9 19 4 179.974
14 10 12 8 0.026
14 10 12 24 179.974
20 10 12 8 179.974
20 10 12 24 0.026
12 10 14 17 0.026
12 10 14 22 179.974
20 10 14 17 179.974
20 10 14 22 0.026
12 10 20 1 179.974
12 10 20 3 0.026
14 10 20 1 0.026
14 10 20 3 179.974
9 13 18 16 0.026
9 13 18 27 179.974
21 13 18 16 179.974
21 13 18 27 0.026
9 13 21 2 0.026
9 13 21 5 179.974
18 13 21 2 179.974
18 13 21 5 0.026
10 14 17 15 0.026
10 14 17 28 179.974
22 14 17 15 179.974
22 14 17 28 0.026
10 14 22 1 0.026
10 14 22 6 179.974
17 14 22 1 179.974
17 14 22 6 0.026
8 15 17 14 0.026
8 15 17 28 179.974
26 15 17 14 179.974
26 15 17 28 0.026
7 16 18 13 0.026
7 16 18 27 179.974
25 16 18 13 179.974
25 16 18 27 0.026
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