|
4,4'-Carbonyldiphthalic acid |
|
|
|
ID: API-45820 CAS:2479-49-4 Supplier:APIchem SMILES:O=C(c1cc(c(cc1)C(=O)O)C(=O)O)c1cc(c(cc1)C(=O)O)C(=O)O ChemMol.com FORMULA: C17H10O9
MASS: 358.2559
EXACT MASS: 358.0324819
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.4641 0.0000
O 3 3.4641 6.9282 0.0000
O 4 5.2915 4.0000 8.0000 0.0000
O 5 5.2915 8.0000 4.0000 6.9282 0.0000
O 6 4.5826 1.7320 7.9372 2.6458 8.1853 0.0000
O 7 4.5826 7.9373 1.7320 8.1854 2.6458 8.6602
O 8 5.0000 2.6457 8.1853 1.7321 7.9372 1.0000
O 9 5.0000 8.1854 2.6457 7.9373 1.7321 8.7178
C 10 1.7321 3.0000 4.5826 3.6055 5.0000 3.4641
C 11 1.7320 4.5826 2.9999 5.0001 3.6056 5.1962
C 12 1.0000 3.6056 3.6055 4.5826 4.5826 4.3589
C 13 2.0000 2.0000 5.2915 3.4641 6.0000 2.6457
C 14 2.0000 5.2915 2.0000 6.0000 3.4641 6.0828
C 15 3.0000 1.7320 6.2450 2.6458 6.5574 1.7320
C 16 3.0000 6.2450 1.7320 6.5575 2.6458 6.9282
C 17 2.6458 3.6055 5.0000 3.0000 4.5826 3.6055
C 18 2.6458 5.0000 3.6055 4.5826 3.0000 5.2915
C 19 3.6055 2.6457 6.5574 1.7321 6.2450 2.0000
C 20 3.6055 6.5574 2.6457 6.2450 1.7321 7.0000
C 21 3.4641 3.4641 6.0000 2.0000 5.2915 3.0000
C 22 3.4641 6.0000 3.4641 5.2915 2.0000 6.2450
C 23 3.6056 1.0000 7.0000 3.0000 7.5498 1.0000
C 24 3.6055 7.0000 1.0000 7.5499 3.0000 7.8102
C 25 4.5826 2.9999 7.5498 1.0001 7.0000 1.7320
C 26 4.5826 7.5498 2.9999 7.0000 1.0001 7.9373
H 27 1.7732 1.7733 5.2100 4.0131 6.3328 2.8292
H 28 1.7732 5.2100 1.7732 6.3328 4.0130 6.1647
H 29 2.8292 4.2100 4.7206 3.3533 3.9755 4.2100
H 30 2.8292 4.7206 4.2100 3.9755 3.3533 4.8399
H 31 4.0131 4.0130 6.3328 1.7732 5.2100 3.3533
H 32 4.0130 6.3328 4.0130 5.2100 1.7732 6.4222
H 33 4.0130 7.4716 0.6201 8.6201 4.3434 8.5255
H 34 4.0131 0.6200 7.4716 4.3433 8.6200 1.8396
H 35 5.8809 8.6200 4.3433 7.4716 0.6200 8.7923
H 36 5.8809 4.3433 8.6200 0.6200 7.4716 2.8292
O 7 O 8 O 9 C 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
O 8 8.7178 0.0000
O 9 1.0000 8.6602 0.0000
C 10 5.1962 3.6055 5.2915 0.0000
C 11 3.4641 5.2915 3.6055 1.7321 0.0000
C 12 4.3589 4.5826 4.5826 1.0001 1.0000 0.0000
C 13 6.0828 2.9999 6.2450 1.0000 2.6458 1.7321
C 14 2.6457 6.2450 3.0000 2.6458 1.0000 1.7320
C 15 6.9282 2.0000 7.0000 1.7320 3.4641 2.6458
C 16 1.7320 7.0000 2.0000 3.4641 1.7320 2.6457
C 17 5.2915 3.4641 5.1962 1.0000 2.0000 1.7321
C 18 3.6056 5.1961 3.4641 2.0000 1.0001 1.7321
C 19 7.0000 1.7320 6.9282 2.0000 3.6056 3.0000
C 20 2.0000 6.9282 1.7320 3.6056 2.0000 3.0000
C 21 6.2450 2.6457 6.0828 1.7320 3.0000 2.6458
C 22 3.0000 6.0827 2.6458 3.0000 1.7321 2.6458
C 23 7.8102 1.7320 7.9373 2.6457 4.3589 3.4641
C 24 1.0000 7.9372 1.7320 4.3589 2.6457 3.4641
C 25 7.9372 1.0000 7.8102 2.9999 4.5826 4.0000
C 26 1.7320 7.8102 1.0000 4.5826 3.0000 4.0000
H 27 6.1648 3.3533 6.4222 1.4158 2.8292 1.8397
H 28 2.8292 6.4221 3.3533 2.8292 1.4157 1.8396
H 29 4.8399 4.0130 4.6695 1.4158 1.7733 1.8397
H 30 4.2100 4.6695 4.0130 1.7732 1.4158 1.8397
H 31 6.4222 2.8292 6.1648 2.2901 3.3533 3.1409
H 32 3.3533 6.1648 2.8292 3.3533 2.2901 3.1408
H 33 1.8397 8.7923 2.8292 5.1928 3.6200 4.2100
H 34 8.5255 2.8291 8.7923 3.6200 5.1927 4.2101
H 35 2.8292 8.5255 1.8397 5.6200 4.2101 5.1927
H 36 8.7923 1.8397 8.5255 4.2100 5.6200 5.1928
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.4641 0.0000
C 15 1.0000 4.3589 0.0000
C 16 4.3589 1.0000 5.1962 0.0000
C 17 1.7320 3.0000 2.0000 3.6056 0.0000
C 18 3.0000 1.7321 3.6055 2.0000 1.7320 0.0000
C 19 1.7320 4.5826 1.0000 5.2915 1.7320 3.4641
C 20 4.5826 1.7320 5.2915 1.0000 3.4641 1.7321
C 21 2.0000 4.0000 1.7320 4.5826 1.0000 2.6457
C 22 4.0000 2.0000 4.5826 1.7321 2.6457 1.0000
C 23 1.7320 5.1962 1.0000 6.0828 3.0000 4.5826
C 24 5.1962 1.7320 6.0828 1.0000 4.5826 3.0000
C 25 2.6457 5.5677 1.7320 6.2450 2.6457 4.3589
C 26 5.5678 2.6457 6.2450 1.7320 4.3589 2.6458
H 27 0.6201 3.5191 1.4158 4.4726 2.2901 3.3533
H 28 3.5192 0.6200 4.4726 1.4158 3.3533 2.2901
H 29 2.2901 2.7431 2.6200 3.2069 0.6200 1.2346
H 30 2.7431 2.2901 3.2069 2.6200 1.2347 0.6200
H 31 2.6200 4.3434 2.2901 4.8213 1.4158 2.8292
H 32 4.3433 2.6200 4.8212 2.2901 2.8292 1.4158
H 33 5.8809 2.6200 6.8429 2.2901 5.6200 4.2101
H 34 2.6200 5.8809 2.2901 6.8428 4.2100 5.6200
H 35 6.6200 4.0131 7.1725 3.1408 5.1927 3.6200
H 36 4.0130 6.6200 3.1408 7.1725 3.6200 5.1927
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 5.1962 0.0000
C 21 1.0000 4.3589 0.0000
C 22 4.3589 1.0001 3.4641 0.0000
C 23 1.7320 6.2450 2.6457 5.5678 0.0000
C 24 6.2450 1.7320 5.5677 2.6458 6.9282 0.0000
C 25 1.0000 6.0828 1.7320 5.1961 2.0000 7.2111
C 26 6.0828 1.0000 5.1962 1.7321 7.2111 2.0000
H 27 2.2901 4.8212 2.6200 4.3433 1.8397 5.2330
H 28 4.8212 2.2900 4.3433 2.6200 5.2330 1.8397
H 29 2.2901 2.9436 1.4158 2.0699 3.6200 4.2029
H 30 2.9435 2.2901 2.0699 1.4158 4.2029 3.6200
H 31 1.4158 4.4727 0.6201 3.5192 3.1408 5.8193
H 32 4.4726 1.4158 3.5191 0.6200 5.8193 3.1408
H 33 7.1725 3.1408 6.6200 4.0131 7.5792 1.4158
H 34 3.1407 7.1725 4.0130 6.6200 1.4158 7.5792
H 35 6.8428 2.2901 5.8808 2.6200 8.1660 3.3533
H 36 2.2901 6.8429 2.6200 5.8808 3.3533 8.1660
C 25 C 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 6.9282 0.0000
H 27 3.1408 5.8193 0.0000
H 28 5.8193 3.1407 3.4641 0.0000
H 29 3.1407 3.7980 2.8059 3.1864 0.0000
H 30 3.7979 3.1408 3.1864 2.8059 0.6582 0.0000
H 31 1.8397 5.2331 3.2401 4.7432 1.6200 2.2146
H 32 5.2330 1.8397 4.7432 3.2400 2.2146 1.6200
H 33 8.1660 3.3533 5.7745 2.3716 5.3371 4.8185
H 34 3.3532 8.1661 2.3716 5.7745 4.8185 5.3371
H 35 7.5792 1.4158 6.9508 4.5380 4.5826 3.9665
H 36 1.4158 7.5792 4.5380 6.9507 3.9665 4.5826
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.4641 0.0000
H 33 6.9508 4.5380 0.0000
H 34 4.5380 6.9508 8.0021 0.0000
H 35 5.7745 2.3716 4.6201 9.2400 0.0000
H 36 2.3715 5.7745 9.2400 4.6200 8.0021 0.0000
ATOMIC CHARGES
O 1 -0.2866535802
O 2 -0.4771093263
O 3 -0.4771093263
O 4 -0.4771094909
O 5 -0.4771094909
O 6 -0.2451064162
O 7 -0.2451064162
O 8 -0.2451066799
O 9 -0.2451066799
C 10 0.0230712760
C 11 0.0230712760
C 12 0.1931802590
C 13 -0.0361381590
C 14 -0.0361381590
C 15 0.0734276523
C 16 0.0734276523
C 17 -0.0501026563
C 18 -0.0501026563
C 19 0.0727953567
C 20 0.0727953567
C 21 -0.0463011113
C 22 -0.0463011113
C 23 0.3376221384
C 24 0.3376221384
C 25 0.3376028181
C 26 0.3376028181
H 27 0.0632890807
H 28 0.0632890807
H 29 0.0624811957
H 30 0.0624811957
H 31 0.0626041932
H 32 0.0626041932
H 33 0.2954083951
H 34 0.2954083951
H 35 0.2954083942
H 36 0.2954083942
BOND ANGLES
34 2 23 HO O3 C2 120.001
23 2 34 C2 O3 HO 120.001
33 3 24 HO O3 C2 120.002
24 3 33 C2 O3 HO 120.002
36 4 25 HO O3 C2 120.000
25 4 36 C2 O3 HO 120.000
35 5 26 HO O3 C2 119.998
26 5 35 C2 O3 HO 119.998
13 10 12 Car Car C2 119.998
17 10 12 Car Car C2 120.001
12 10 13 C2 Car Car 119.998
10 13 15 Car Car Car 120.001
10 13 27 Car Car HC 119.997
17 10 13 Car Car Car 120.001
10 13 15 Car Car Car 120.001
10 13 27 Car Car HC 119.997
12 10 17 C2 Car Car 120.001
10 17 21 Car Car Car 119.999
10 17 29 Car Car HC 120.001
13 10 17 Car Car Car 120.001
10 17 21 Car Car Car 119.999
10 17 29 Car Car HC 120.001
14 11 12 Car Car C2 120.001
18 11 12 Car Car C2 119.998
12 11 14 C2 Car Car 120.001
11 14 16 Car Car Car 120.001
11 14 28 Car Car HC 119.998
18 11 14 Car Car Car 120.001
11 14 16 Car Car Car 120.001
11 14 28 Car Car HC 119.998
12 11 18 C2 Car Car 119.998
11 18 22 Car Car Car 119.998
11 18 30 Car Car HC 120.000
14 11 18 Car Car Car 120.001
11 18 22 Car Car Car 119.998
11 18 30 Car Car HC 120.000
27 13 15 HC Car Car 120.002
13 15 19 Car Car Car 119.999
13 15 23 Car Car C2 120.001
15 13 27 Car Car HC 120.002
28 14 16 HC Car Car 120.002
14 16 20 Car Car Car 120.001
14 16 24 Car Car C2 120.001
16 14 28 Car Car HC 120.002
23 15 19 C2 Car Car 120.001
15 19 21 Car Car Car 120.001
15 19 25 Car Car C2 119.999
19 15 23 Car Car C2 120.001
24 16 20 C2 Car Car 119.999
16 20 22 Car Car Car 120.001
16 20 26 Car Car C2 120.001
20 16 24 Car Car C2 119.999
29 17 21 HC Car Car 120.001
17 21 31 Car Car HC 120.002
21 17 29 Car Car HC 120.001
30 18 22 HC Car Car 120.002
18 22 32 Car Car HC 120.002
22 18 30 Car Car HC 120.002
25 19 21 C2 Car Car 120.001
19 21 31 Car Car HC 119.997
21 19 25 Car Car C2 120.001
26 20 22 C2 Car Car 119.998
20 22 32 Car Car HC 120.000
22 20 26 Car Car C2 119.998
TORSION ANGLES
34 2 23 6 0.026
34 2 23 15 179.974
33 3 24 7 0.026
33 3 24 16 179.974
36 4 25 8 0.026
36 4 25 19 179.974
35 5 26 9 0.026
35 5 26 20 179.974
13 10 12 1 0.026
13 10 12 11 179.974
17 10 12 1 179.974
17 10 12 11 0.026
12 10 13 15 179.974
12 10 13 27 0.026
17 10 13 15 0.026
17 10 13 27 179.974
12 10 17 21 179.974
12 10 17 29 0.026
13 10 17 21 0.026
13 10 17 29 179.974
14 11 12 1 0.026
14 11 12 10 179.974
18 11 12 1 179.974
18 11 12 10 0.026
12 11 14 16 179.974
12 11 14 28 0.026
18 11 14 16 0.026
18 11 14 28 179.974
12 11 18 22 179.974
12 11 18 30 0.026
14 11 18 22 0.026
14 11 18 30 179.974
10 13 15 19 0.026
10 13 15 23 179.974
27 13 15 19 179.974
27 13 15 23 0.026
11 14 16 20 0.026
11 14 16 24 179.974
28 14 16 20 179.974
28 14 16 24 0.026
13 15 19 21 0.026
13 15 19 25 179.974
23 15 19 21 179.974
23 15 19 25 0.026
13 15 23 2 0.026
13 15 23 6 179.974
19 15 23 2 179.974
19 15 23 6 0.026
14 16 20 22 0.026
14 16 20 26 179.974
24 16 20 22 179.974
24 16 20 26 0.026
14 16 24 3 0.026
14 16 24 7 179.974
20 16 24 3 179.974
20 16 24 7 0.026
10 17 21 19 0.026
10 17 21 31 179.974
29 17 21 19 179.974
29 17 21 31 0.026
11 18 22 20 0.026
11 18 22 32 179.974
30 18 22 20 179.974
30 18 22 32 0.026
15 19 21 17 0.026
15 19 21 31 179.974
25 19 21 17 179.974
25 19 21 31 0.026
15 19 25 4 179.974
15 19 25 8 0.026
21 19 25 4 0.026
21 19 25 8 179.974
16 20 22 18 0.026
16 20 22 32 179.974
26 20 22 18 179.974
26 20 22 32 0.026
16 20 26 5 179.974
16 20 26 9 0.026
22 20 26 5 0.026
22 20 26 9 179.974
|