Acta Cryst. (2012). E68, o67-o68  [ doi:10.1107/S1600536811052433 ]

2,2'-[2,4-Bis(naphthalen-1-yl)cyclobutane-1,3-diyl]bis(1-methylpyridinium) diiodide: thermal-induced [2 + 2] cycloaddition reaction of a heterostilbene

S. Chantrapromma, K. Chanawanno, N. Boonnak and H.-K. Fun

Online 10 December 2011

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.005 Å
• R factor = 0.042
• wR factor = 0.080
• Data-to-parameter ratio = 23.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.24      
PLAT410_ALERT_2_C Short Intra H...H Contact  H9A    ..  H12     ..       1.99 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          3      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          2      
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          R      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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