(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o806-o807 [ doi:10.1107/S1600536805005763 ]

5-(2-Chlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile

X.-H. Zhang, P. Zhong, Z.-P. Yang, M.-L. Hu and H.-P. Xiao

Online 4 March 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.054
wR factor = 0.125
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl1    ..  O1      ..       2.92 Ang.  

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C8     -   C11    ...       1.44 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  Cl3     ..       3.25 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.857(10) ......       3.00 su-Rat
              N3   -H3A     1.555   1.555                                       

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

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