(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o1419 [ doi:10.1107/S1600536808020254 ]

2-[3,4-Dibutoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-thienyl]-5-phenyl-1,3,4-oxadiazole

H. Li, H. Zeng, S. Kang and H. Wang

Online 5 July 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.087
wR factor = 0.203
Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     --  C18     ..       5.09 su   
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         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C9     -C14           1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         10      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C2     -   C3     ...       1.41 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C5     -   C6     ...       1.41 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

Alert level G
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..      C6         
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        216      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check