Acta Cryst. (2005). E61, o1121-o1122  [ doi:10.1107/S1600536805008706 ]

4,5-Bis(3-methoxyphenylsulfanyl)phthalonitrile

T. Akbal, N. Akdemir, M. Özil, E. Agar and A. Erdönmez

Online 25 March 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.051
• wR factor = 0.151
• Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N1     -   C15     ..      12.48 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N2     -   C14     ..      12.52 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     -   C1      ..      13.43 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     -   C20     ..      10.60 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O2     -   C22     ..      13.63 su    

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc. 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C2      ..       6.23 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C11    -   C14    ...       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C12    -   C15    ...       1.42 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  10 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
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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