(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4827-o4828 [ doi:10.1107/S1600536806040049 ]

3,4-Bis(4-fluorophenyl)-1,2,5-oxadiazole 2-oxide

C. Peifer, M. Abadleh, D. Schollmeyer and S. Laufer

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.074
wR factor = 0.232
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.802     0.900
            RT(exp) =      1.123
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.118
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12      
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.16      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C14 H8 F2 N2 O2                                                  

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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