(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1936-o1937 [ doi:10.1107/S1600536808028845 ]

1,3,5-Tris{[3-(1H-benzotriazol-1-ylmethyl)phenoxy]methyl}-2,4,6-trimethylbenzene

C. Xu, W.-L. Si, Z.-Q. Wang, H.-J. Ma and B.-M. Ji

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.058
wR factor = 0.187
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C30     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C30'     

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.86 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     --  C3      ..       6.74 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C28    --  C29     ..       5.86 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C28'   --  C29'    ..       6.22 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        N4'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N6'     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      14.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        300 Ang. 
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        400 Deg. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         60      

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

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