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Bis(catecholato)diboron
Bis(catecholato)diboron ID: AC-4650
CAS:13826-27-2
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:B1(B2Oc3c(O2)cccc3)Oc2c(O1)cccc2	
FORMULA: C12H8B2O4
MASS: 237.8115
EXACT MASS: 238.0608695
INTERATOMIC DISTANCES

              B   1      B   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   B   2    0.7500     0.0000 
   O   3    1.3288     0.7445     0.0000 
   O   4    1.3342     0.7484     1.2126     0.0000 
   O   5    0.7503     1.3344     2.0250     1.6250     0.0000 
   O   6    0.7475     1.3360     1.6250     2.0301     1.2126     0.0000 
   C   7    1.9384     1.2111     1.2150     0.7510     2.3508     2.5395 
   C   8    1.9293     1.2017     0.7497     1.2037     2.5277     2.3479 
   C   9    1.2058     1.9335     2.3426     2.5318     1.2101     0.7432 
   C  10    1.2082     1.9350     2.5293     2.3475     0.7485     1.2070 
   C  11    2.6472     1.9385     1.3657     1.9092     3.2701     2.9873 
   C  12    2.6454     1.9375     1.9151     1.3566     2.9775     3.2715 
   C  13    1.9417     2.6496     3.2681     2.9834     1.3620     1.9092 
   C  14    1.9382     2.6470     2.9773     3.2699     1.9122     1.3562 
   C  15    3.2076     2.4643     2.2306     2.0104     3.6297     3.7576 
   C  16    2.4653     3.2083     3.7506     3.6307     2.0117     2.2230 
   C  17    2.4631     3.2067     3.6259     3.7525     2.2252     2.0068 
   C  18    3.2032     2.4599     2.0122     2.2212     3.7495     3.6310 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7418     0.0000 
   C   9    3.1391     3.0417     0.0000 
   C  10    3.0501     3.1317     0.7458     0.0000 
   C  11    1.2838     0.7468     3.7082     3.8549     0.0000 
   C  12    0.7375     1.2885     3.8509     3.7041     1.4875     0.0000 
   C  13    3.7129     3.8510     1.2894     0.7432     4.5818     4.3293 
   C  14    3.8577     3.7041     0.7426     1.2885     4.3334     4.5774 
   C  15    1.2833     1.4910     4.3970     4.3334     1.2885     0.7468 
   C  16    4.3376     4.3939     1.4906     1.2876     5.1021     4.9864 
   C  17    4.4005     4.3293     1.2875     1.4874     4.9911     5.0966 
   C  18    1.4814     1.2876     4.3293     4.3939     0.7370     1.2931 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4875     0.0000 
   C  15    4.9911     5.1006     0.0000 
   C  16    0.7406     1.2931     5.6209     0.0000 
   C  17    1.2885     0.7432     5.6699     0.7500     0.0000 
   C  18    5.0981     4.9864     0.7500     5.6675     5.6168     0.0000 




ATOMIC CHARGES
   B   1    0.0000000000
   B   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000


BOND ANGLES
   2    1    5   B2   B2   O3    125.598
   2    1    6   B2   B2   O3    126.291
   5    1    6   O3   B2   O3    108.111
   1    2    3   B2   B2   O3    125.527
   1    2    4   B2   B2   O3    125.848
   3    2    4   O3   B2   O3    108.626
   2    3    8   B2   O3  Car    107.075
   2    4    7   B2   O3  Car    107.734
   1    5   10   B2   O3  Car    107.445
   1    6    9   B2   O3  Car    107.975
   4    7   12   O3  Car  Car    131.381
   4    7    8   O3  Car  Car    107.469
   8    7   12  Car  Car  Car    121.150
   3    8   11   O3  Car  Car    131.727
   3    8    7   O3  Car  Car    109.096
   7    8   11  Car  Car  Car    119.177
   6    9   14   O3  Car  Car    131.774
   6    9   10   O3  Car  Car    108.315
  10    9   14  Car  Car  Car    119.912
   5   10   13   O3  Car  Car    131.866
   5   10    9   O3  Car  Car    108.155
   9   10   13  Car  Car  Car    119.979
   8   11   18  Car  Car  Car    120.395
   7   12   15  Car  Car  Car    119.673
  10   13   16  Car  Car  Car    120.392
   9   14   17  Car  Car  Car    120.110
  12   15   18  Car  Car  Car    119.509
  13   16   17  Car  Car  Car    119.627
  14   17   16  Car  Car  Car    119.981
  11   18   15  Car  Car  Car    120.096


TORSION ANGLES
   3    2    1    5    179.974
   3    2    1    6      0.026
   4    2    1    5      0.026
   4    2    1    6    179.974
   8    3    2    1    179.974
   8    3    2    4      0.026
   7    4    2    1    179.974
   7    4    2    3      0.026
  10    5    1    2    179.974
  10    5    1    6      0.026
   9    6    1    2    179.974
   9    6    1    5      0.026
  12    7    4    2    179.974
   8    7    4    2      0.026
  11    8    3    2    179.974
   7    8    3    2      0.026
  14    9    6    1    179.974
  10    9    6    1      0.026
  13   10    5    1    179.974
   9   10    5    1      0.026
  18   11    8    3    179.974
  18   11    8    7      0.026
  15   12    7    4    179.974
  15   12    7    8      0.026
  16   13   10    5    179.974
  16   13   10    9      0.026
  17   14    9    6    179.974
  17   14    9   10      0.026
  18   15   12    7      0.026
  17   16   13   10      0.026
  16   17   14    9      0.026
  15   18   11    8      0.026
   6    9   10    5      0.026
   6    9   10   13    179.974
  14    9   10    5    179.974
  14    9   10   13      0.026
   4    7    8    3      0.026
   4    7    8   11    179.974
  12    7    8    3    179.974
  12    7    8   11      0.026
  13   16   17   14      0.026
  11   18   15   12      0.026