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3,3',4,4'-Biphenyltetracarboxylic dianhydride
3,3',4,4'-Biphenyltetracarboxylic dianhydride ID: API-45704
CAS:2420-87-3
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              --------------------------------------------
   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
  20    1   22   C2   O3   C2    108.098
  19    2   21   C2   O3   C2    108.098
   8    7   11  Car  Car  Car    120.001
   8    7   16  Car  Car  Car    120.001
  11    7   16  Car  Car  Car    119.998
   7    8   12  Car  Car  Car    119.999
   7    8   15  Car  Car  Car    120.001
  12    8   15  Car  Car  Car    120.001
  11    9   13  Car  Car  Car    120.001
  11    9   19  Car  Car   C2    132.149
  13    9   19  Car  Car   C2    107.850
  12   10   14  Car  Car  Car    119.998
  12   10   20  Car  Car   C2    132.152
  14   10   20  Car  Car   C2    107.850
   7   11    9  Car  Car  Car    120.001
   7   11   23  Car  Car   HC    119.998
   9   11   23  Car  Car   HC    120.001
   8   12   10  Car  Car  Car    120.001
   8   12   24  Car  Car   HC    120.001
  10   12   24  Car  Car   HC    119.998
   9   13   18  Car  Car  Car    120.001
   9   13   21  Car  Car   C2    107.850
  18   13   21  Car  Car   C2    132.149
  10   14   17  Car  Car  Car    119.998
  10   14   22  Car  Car   C2    107.850
  17   14   22  Car  Car   C2    132.152
   8   15   17  Car  Car  Car    120.001
   8   15   26  Car  Car   HC    120.002
  17   15   26  Car  Car   HC    119.998
   7   16   18  Car  Car  Car    119.998
   7   16   25  Car  Car   HC    120.002
  18   16   25  Car  Car   HC    120.000
  14   17   15  Car  Car  Car    120.001
  14   17   28  Car  Car   HC    119.998
  15   17   28  Car  Car   HC    120.001
  13   18   16  Car  Car  Car    120.001
  13   18   27  Car  Car   HC    120.001
  16   18   27  Car  Car   HC    119.998
   2   19    4   O3   C2   O2    125.947
   2   19    9   O3   C2  Car    108.101
   4   19    9   O2   C2  Car    125.951
   1   20    3   O3   C2   O2    125.953
   1   20   10   O3   C2  Car    108.101
   3   20   10   O2   C2  Car    125.946
   2   21    5   O3   C2   O2    125.949
   2   21   13   O3   C2  Car    108.101
   5   21   13   O2   C2  Car    125.950
   1   22    6   O3   C2   O2    125.955
   1   22   14   O3   C2  Car    108.101
   6   22   14   O2   C2  Car    125.944


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