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Pentafluoronitrobenzene
Pentafluoronitrobenzene ID: API-42747
CAS:880-78-4
Supplier:APIchem

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SMILES:Fc1c([N+](=O)[O-])c(F)c(F)c(F)c1F	ChemMol.com
FORMULA: C6F5NO2
MASS: 213.0617
EXACT MASS: 212.9849193
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    4.0000     2.0000     0.0000 
   F   4    2.0000     4.0000     3.4641     0.0000 
   F   5    3.4641     3.4641     2.0000     2.0000     0.0000 
   O   6    1.7320     3.0000     4.3589     3.6055     4.5826     0.0000 
   O   7    3.0000     1.7320     3.6055     4.3589     4.5826     1.7321 
   N   8    2.0000     2.0000     3.4641     3.4641     4.0000     1.0001 
   C   9    1.7321     1.7320     2.6457     2.6458     3.0000     1.7321 
   C  10    1.0000     2.6458     3.0000     1.7320     2.6458     2.0000 
   C  11    2.6458     1.0000     1.7320     3.0000     2.6457     2.6458 
   C  12    3.0000     1.7320     1.0000     2.6458     1.7320     3.4641 
   C  13    1.7320     3.0000     2.6458     1.0000     1.7321     3.0000 
   C  14    2.6458     2.6457     1.7320     1.7321     1.0000     3.6056 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.6458     1.7321     1.0001     0.0000 
   C  11    2.0000     1.7320     1.0000     1.7321     0.0000 
   C  12    3.0000     2.6457     1.7320     2.0000     1.0000     0.0000 
   C  13    3.4641     2.6458     1.7321     1.0000     2.0000     1.7321 
   C  14    3.6055     3.0000     2.0000     1.7321     1.7320     1.0000 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 



ATOMIC CHARGES
   F   1   -0.1951075347
   F   2   -0.1951075347
   F   3   -0.1991074906
   F   4   -0.1991074906
   F   5   -0.1992470806
   O   6   -0.5758859852
   O   7    0.0416333973
   N   8    0.0858309157
   C   9    0.3485409372
   C  10    0.2408552182
   C  11    0.2408552182
   C  12    0.2031580297
   C  13    0.2031580297
   C  14    0.1995313703


BOND ANGLES
   6    8    7   O-  Ntr   O2    120.001
   6    8    9   O-  Ntr  Car    119.998
   7    8    9   O2  Ntr  Car    120.001
   8    9   10  Ntr  Car  Car    119.998
   8    9   11  Ntr  Car  Car    120.001
  10    9   11  Car  Car  Car    120.001
   1   10    9    F  Car  Car    120.001
   1   10   13    F  Car  Car    120.001
   9   10   13  Car  Car  Car    119.998
   2   11    9    F  Car  Car    119.999
   2   11   12    F  Car  Car    120.001
   9   11   12  Car  Car  Car    120.001
   3   12   11    F  Car  Car    120.001
   3   12   14    F  Car  Car    119.999
  11   12   14  Car  Car  Car    120.001
   4   13   10    F  Car  Car    120.001
   4   13   14    F  Car  Car    120.001
  10   13   14  Car  Car  Car    119.998
   5   14   12    F  Car  Car    120.001
   5   14   13    F  Car  Car    119.998
  12   14   13  Car  Car  Car    120.001


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