Acta Cryst. (2011). E67, o870-o871  [ doi:10.1107/S1600536811006751 ]

4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium

V. M. Chernyshev, A. G. Mazharova and V. B. Rybakov

Online 12 March 2011

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.005 Å
• R factor = 0.059
• wR factor = 0.160
• Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.06 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C11     

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C7     -C12           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  N13     ..       2.72 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17    ..  N51     ..       2.75 Ang. 

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   0 ALERT type 5 Informative message, check

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