(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1-o4 [ doi:10.1107/S1600536801020347 ]

4'-{[Benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide

W. M. Wolf

Online 8 December 2001

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.056
wR factor = 0.180
Data-to-parameter ratio = 7.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.4976                      


 Alert Level B:



REFNR_01  Alert B Ratio of reflections to parameters is < 8 for a               
          centrosymmetric structure                                             
          sine(theta)/lambda                0.4976                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   7.3054

Author response: Low ratio results either from the high photodynamic instabilty of the crystal or the presence of two molecules in the asymmetric unit. Crystals had been decaying heavily during the data collection. I would like to say that I really worked hard to get higher resolution data set. In fact, six crystals and data collections have been checked. The best one is reported in this paper. Merging data from several crystals didn't help to get to better results. The photodynamic instabilty is presumable responsible for the fact that only five X-ray structures of \a--phenylhydrazono--\b--ketosulfones have been published so far. All were photodynamically unstable. Structure of (I) is important because it has strongly electron-withdrawing nitro group bonded to the \a--phenylhydrazono ring. Preliminary experiments indicated that strong electron-withdrawing subsituents increased charge separation within the molecule, weakened the S---C1 bond and intensified the photodynamic activity. Therefore X-ray structure of (I) is a good starting point for modelling photodynamic decay.


 Alert Level C:



HYDTR_01  Alert C The hydrogen treatment should only be one of the following    
          keywords                                                              
          *  refall                                                             
          *  refxyz                                                             
          *  refU                                                               
          *  noref                                                              
          *  undef                                                              
          *  constr                                                             
          *  none                                                               
          *  mixed                                                              
          Hydrogen treatment given as geom                                      


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check