(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o641-o642 [ doi:10.1107/S1600536810005210 ]

6-(4-Bromophenyl)-2-ethoxy-4-(2,4,5-trimethoxyphenyl)nicotinonitrile

S. Chantrapromma, H.-K. Fun, M. Padaki, T. Suwunwong and A. M. Isloor

Online 17 February 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.098
Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.08      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.37 Ratio
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10A   -   C23A   ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10B   -   C23B   ...       1.44 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         21      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         50      

Alert level G
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ..           3      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         10      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check