(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2501-o2502 [ doi:10.1107/S1600536810035014 ]

N-[(4-Amino-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide

H.-K. Fun, C. S. Yeap, Y. Mange, A. M. Isloor and C. Hegde

Online 4 September 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.035
wR factor = 0.093
Data-to-parameter ratio = 19.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.37 Ratio
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         10 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      

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

   1 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
   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