(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o621-o622 [ doi:10.1107/S1600536804006178 ]

4,4'-(4,4'-Thiodiphenoxy)diphthalonitrile

H. Petek, N. Akdemir, M. Özil, E. Agar and I. Senel

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.034
wR factor = 0.068
Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found




Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.776
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C25     ..       6.21 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C5      ..       5.61 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     -   C6      ..       6.84 su    
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O1     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O2     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C25    ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C26    ...       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3     -   C5     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C4     -   C6     ...       1.43 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         56     
            C10 -C5  -C3  -N3     65.00 11.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         57     
            C6  -C5  -C3  -N3   -114.00 11.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         58     
            C24 -C25 -C1  -N1   -162.00 12.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         59     
            C26 -C25 -C1  -N1     16.00 12.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         60     
            C27 -C26 -C2  -N2     32.00 24.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         61     
            C25 -C26 -C2  -N2   -149.00 23.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         65     
            C7  -C6  -C4  -N4    134.00 19.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         66     
            C5  -C6  -C4  -N4    -46.00 19.00   1.555   1.555   1.555   1.555   

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion