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Scandium(III) trifluoromethanesulfonate
Scandium(III) trifluoromethanesulfonate
ID: BP-12205
CAS:144026-79-9
Supplier:BroadPharm

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SMILES:[Sc+3].C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F	
FORMULA: C3F9O9S3Sc
MASS: 492.1632
EXACT MASS: 491.8119855
INTERATOMIC DISTANCES

             Sc   1      C   2      S   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Sc   1    0.0000 
   C   2    3.1259     0.0000 
   S   3    2.3218     0.8276     0.0000 
   O   4    1.5334     1.6655     0.8379     0.0000 
   O   5    2.2433     1.1900     0.8551     1.1972     0.0000 
   O   6    2.6609     1.1583     0.8104     1.1657     1.6655     0.0000 
   F   7    3.0667     0.8344     1.1752     1.8628     0.8279     1.8413 
   F   8    3.3943     0.8311     1.1729     1.8613     1.8783     0.8279 
   F   9    3.9364     0.8242     1.6518     2.4897     1.8600     1.8399 
   C  10    3.1259     0.0000     0.8276     1.6655     1.1900     1.1583 
   S  11    2.3218     0.8276     0.0000     0.8379     0.8551     0.8104 
   F  12    3.0667     0.8344     1.1752     1.8628     0.8279     1.8413 
   F  13    3.3943     0.8311     1.1729     1.8613     1.8783     0.8279 
   F  14    3.9364     0.8242     1.6518     2.4897     1.8600     1.8399 
   O  15    1.5334     1.6655     0.8379     0.0000     1.1972     1.1657 
   O  16    2.2433     1.1900     0.8551     1.1972     0.0000     1.6655 
   O  17    2.6609     1.1583     0.8104     1.1657     1.6655     0.0000 
   C  18    3.1259     0.0000     0.8276     1.6655     1.1900     1.1583 
   S  19    2.3218     0.8276     0.0000     0.8379     0.8551     0.8104 
   F  20    3.0667     0.8344     1.1752     1.8628     0.8279     1.8413 
   F  21    3.3943     0.8311     1.1729     1.8613     1.8783     0.8279 
   F  22    3.9364     0.8242     1.6518     2.4897     1.8600     1.8399 
   O  23    1.5334     1.6655     0.8379     0.0000     1.1972     1.1657 
   O  24    2.2433     1.1900     0.8551     1.1972     0.0000     1.6655 
   O  25    2.6609     1.1583     0.8104     1.1657     1.6655     0.0000 

              F   7      F   8      F   9      C  10      S  11      F  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.6655     0.0000 
   F   9    1.1728     1.1705     0.0000 
   C  10    0.8344     0.8311     0.8242     0.0000 
   S  11    1.1752     1.1729     1.6518     0.8276     0.0000 
   F  12    0.0000     1.6655     1.1728     0.8344     1.1752     0.0000 
   F  13    1.6655     0.0000     1.1705     0.8311     1.1729     1.6655 
   F  14    1.1728     1.1705     0.0000     0.8242     1.6518     1.1728 
   O  15    1.8628     1.8613     2.4897     1.6655     0.8379     1.8628 
   O  16    0.8279     1.8783     1.8600     1.1900     0.8551     0.8279 
   O  17    1.8413     0.8279     1.8399     1.1583     0.8104     1.8413 
   C  18    0.8344     0.8311     0.8242     0.0000     0.8276     0.8344 
   S  19    1.1752     1.1729     1.6518     0.8276     0.0000     1.1752 
   F  20    0.0000     1.6655     1.1728     0.8344     1.1752     0.0000 
   F  21    1.6655     0.0000     1.1705     0.8311     1.1729     1.6655 
   F  22    1.1728     1.1705     0.0000     0.8242     1.6518     1.1728 
   O  23    1.8628     1.8613     2.4897     1.6655     0.8379     1.8628 
   O  24    0.8279     1.8783     1.8600     1.1900     0.8551     0.8279 
   O  25    1.8413     0.8279     1.8399     1.1583     0.8104     1.8413 

              F  13      F  14      O  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.1705     0.0000 
   O  15    1.8613     2.4897     0.0000 
   O  16    1.8783     1.8600     1.1972     0.0000 
   O  17    0.8279     1.8399     1.1657     1.6655     0.0000 
   C  18    0.8311     0.8242     1.6655     1.1900     1.1583     0.0000 
   S  19    1.1729     1.6518     0.8379     0.8551     0.8104     0.8276 
   F  20    1.6655     1.1728     1.8628     0.8279     1.8413     0.8344 
   F  21    0.0000     1.1705     1.8613     1.8783     0.8279     0.8311 
   F  22    1.1705     0.0000     2.4897     1.8600     1.8399     0.8242 
   O  23    1.8613     2.4897     0.0000     1.1972     1.1657     1.6655 
   O  24    1.8783     1.8600     1.1972     0.0000     1.6655     1.1900 
   O  25    0.8279     1.8399     1.1657     1.6655     0.0000     1.1583 

              S  19      F  20      F  21      F  22      O  23      O  24
              ------------------------------------------------------------------
   S  19    0.0000 
   F  20    1.1752     0.0000 
   F  21    1.1729     1.6655     0.0000 
   F  22    1.6518     1.1728     1.1705     0.0000 
   O  23    0.8379     1.8628     1.8613     2.4897     0.0000 
   O  24    0.8551     0.8279     1.8783     1.8600     1.1972     0.0000 
   O  25    0.8104     1.8413     0.8279     1.8399     1.1657     1.6655 

              O  25
              -----------
   O  25    0.0000 



ATOMIC CHARGES
  Sc   1    0.0000000000
   C   2    0.0000000000
   S   3    0.0000000000
   O   4   -1.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   F   9    0.0000000000
   C  10    0.0000000000
   S  11    0.0000000000
   F  12    0.0000000000
   F  13    0.0000000000
   F  14    0.0000000000
   O  15   -1.0000000000
   O  16    0.0000000000
   O  17    0.0000000000
   C  18    0.0000000000
   S  19    0.0000000000
   F  20    0.0000000000
   F  21    0.0000000000
   F  22    0.0000000000
   O  23   -1.0000000000
   O  24    0.0000000000
   O  25    0.0000000000


BOND ANGLES
   3    2    7  Sac   C3    F     90.000
   3    2    8  Sac   C3    F     90.000
   3    2    9  Sac   C3    F    179.974
   7    2    8    F   C3    F    179.974
   7    2    9    F   C3    F     90.000
   8    2    9    F   C3    F     90.000
   2    3    4   C3  Sac   O-    179.974
   2    3    5   C3  Sac   O2     90.000
   2    3    6   C3  Sac   O2     90.000
   4    3    5   O-  Sac   O2     90.000
   4    3    6   O-  Sac   O2     90.000
   5    3    6   O2  Sac   O2    179.974
  11   10   12  Sac   C3    F     90.000
  11   10   13  Sac   C3    F     90.000
  11   10   14  Sac   C3    F    179.974
  12   10   13    F   C3    F    179.974
  12   10   14    F   C3    F     90.000
  13   10   14    F   C3    F     90.000
  10   11   15   C3  Sac   O-    179.974
  10   11   16   C3  Sac   O2     90.000
  10   11   17   C3  Sac   O2     90.000
  15   11   16   O-  Sac   O2     90.000
  15   11   17   O-  Sac   O2     90.000
  16   11   17   O2  Sac   O2    179.974
  19   18   20  Sac   C3    F     90.000
  19   18   21  Sac   C3    F     90.000
  19   18   22  Sac   C3    F    179.974
  20   18   21    F   C3    F    179.974
  20   18   22    F   C3    F     90.000
  21   18   22    F   C3    F     90.000
  18   19   23   C3  Sac   O-    179.974
  18   19   24   C3  Sac   O2     90.000
  18   19   25   C3  Sac   O2     90.000
  23   19   24   O-  Sac   O2     90.000
  23   19   25   O-  Sac   O2     90.000
  24   19   25   O2  Sac   O2    179.974


TORSION ANGLES
   7    2    3    4    180.000
   7    2    3    5      0.026
   7    2    3    6    179.974
   8    2    3    4    180.000
   8    2    3    5    179.974
   8    2    3    6      0.026
   9    2    3    4    180.000
   9    2    3    5    180.000
   9    2    3    6    180.000
  12   10   11   15    180.000
  12   10   11   16      0.026
  12   10   11   17    179.974
  13   10   11   15    180.000
  13   10   11   16    179.974
  13   10   11   17      0.026
  14   10   11   15    180.000
  14   10   11   16    180.000
  14   10   11   17    180.000
  20   18   19   23    180.000
  20   18   19   24      0.026
  20   18   19   25    179.974
  21   18   19   23    180.000
  21   18   19   24    179.974
  21   18   19   25      0.026
  22   18   19   23    180.000
  22   18   19   24    180.000
  22   18   19   25    180.000