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nickel(2+) 2,3-dihydroxysuccinate

nickel(2+) 2,3-dihydroxysuccinate ID: BBC/409
CAS:52022-10-3
Supplier:Aronis

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SMILES:C(=O)(C(C(C(=O)[O-])O)O)[O-].[Ni+2]	
FORMULA: C4H4NiO6
MASS: 206.7644
EXACT MASS: 205.9361307
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4331     0.8286     0.0000 
   C   4    2.1910     1.4373     0.8287     0.0000 
   O   5    1.4326     0.8292     1.4346     1.6593     0.0000 
   O   6    1.6557     1.4346     0.8291     1.4346     2.1919     0.0000 
   O   7    2.8704     2.1950     1.4373     0.8286     2.4879     1.6593 
   O   8    2.4844     1.6593     1.4347     0.8292     1.4373     2.1920 
   O   9    0.8286     1.4331     2.1909     2.8704     1.6557     2.4842 
   O  10    0.8291     1.4325     1.6557     2.4843     2.1906     1.4331 
  Ni  11    2.5111     3.2077     3.9371     4.6445     3.3380     4.0874 

              O   7      O   8      O   9      O  10     Ni  11
              -------------------------------------------------------
   O   7    0.0000 
   O   8    1.4346     0.0000 
   O   9    3.6126     2.9878     0.0000 
   O  10    2.9877     2.9864     1.4346     0.0000 
  Ni  11    5.3711     4.7355     1.7758     2.7407     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7   -0.5000000000
   O   8   -0.5000000000
   O   9   -0.5000000000
   O  10   -0.5000000000
  Ni  11    0.0000000000


BOND ANGLES
   2    1    9   C3  Cac O.co2    120.144
   9    1   10 O.co2  Cac O.co2    119.857
   2    1   10   C3  Cac O.co2    119.999
   1    2    3  Cac   C3   C3    120.144
   3    2    5   C3   C3   O3    119.857
   1    2    5  Cac   C3   O3    119.999
   2    3    6   C3   C3   O3    119.857
   4    3    6  Cac   C3   O3    119.854
   2    3    4   C3   C3  Cac    120.289
   7    4    8 O.co2  Cac O.co2    119.857
   3    4    7   C3  Cac O.co2    120.289
   3    4    8   C3  Cac O.co2    119.854


TORSION ANGLES
   1    2    3    6      0.026
   1    2    3    4    179.974
   5    2    3    6    179.974
   5    2    3    4      0.026
   6    3    4    7      0.026
   6    3    4    8    179.974
   2    3    4    7    179.974
   2    3    4    8      0.026
   9    1    2    3    179.974
   9    1    2    5      0.026
  10    1    2    3      0.026
  10    1    2    5    179.974


CHIRAL ATOMS
  10    1    2    5    179.974
  10    1    2    5    179.974