(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o2029-o2030 [ doi:10.1107/S1600536807012421 ]

4,6-Dichloro-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine

Y.-J. Xu, Y. Deng, F. Wen and Y. Zhang

Online 30 March 2007

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.126
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      15.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      23.10 Deg. 
              C10' -C8   -C10     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.90 Deg. 
              C11' -C8   -C11     1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.10 Deg. 
              C9   -C8   -C9'     1.555   1.555   1.555                        

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

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