(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o668-o670 [ doi:10.1107/S1600536802008528 ]

1,2-Di-3-thienyl-2-hydroxyethanone (3,3'-thenoin)

G. Crundwell, T. Meskill, D. Sayers and K. Kantardjieff

Online 17 May 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.063
wR factor = 0.194
Data-to-parameter ratio = 12.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5882                      

General Notes



CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    8                               
         From the CIF: _chemical_formula_sum  C10 H8 O2 S2                      
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C         80.00     80.03   -0.03                                      
         H         64.00     64.02   -0.02                                      
         O         16.00     16.00    0.00                                      
         S         16.00     16.01   -0.01                                      
          Difference between formula and atom_site contents detected.           
          ALERT: check formula stoichiometry or atom site occupancies.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check