(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o530-o531 [ doi:10.1107/S1600536804005112 ]

3,3'-Didecyl-5,5'-bis(4-phenylquinolin-2-yl)-2,2'-bithienyl

J. B. Benedict, W. Kaminsky and C. J. Tonzola

Online 13 March 2004

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.007 Å
R factor = 0.067
wR factor = 0.151
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.153
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.15       
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         33 Perc. 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.56 Ratio 

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95       
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.57 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C10     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C11     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C22     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C47     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C44A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22    -   C23    ...       1.42 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      40.90 Deg.  
              C44A -C43  -C44     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.60 Deg.  
              C48  -C43  -C48A    1.555   1.555   1.555                         

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  13 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
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion