(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o303 [ doi:10.1107/S1600536810000140 ]

2,3,5-Trimethyl-1,4-hydroquinone

J. Dai, M.-H. Xie, Y.-L. Liu, P. Zou and H. Wu

Online 9 January 2010

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.040
wR factor = 0.081
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      25.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       0.80 Deg. 
              C4   -C2   -H2'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       4.50 Deg. 
              C5   -C3   -H3'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       1.40 Deg. 
              C2   -C4   -H2'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       7.70 Deg. 
              C3   -C5   -H3'     1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check