(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2079-o2080 [ doi:10.1107/S160053680903030X ]

4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1H-1,2,4-triazole-5(4H)-thione

H.-K. Fun, W.-S. Loh, A. C. Vinayaka and B. Kalluraya

Online 8 August 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.048
wR factor = 0.135
Data-to-parameter ratio = 22.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.22      

Alert level G
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          5      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT793_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      

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

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