(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1938-o1940 [ doi:10.1107/S1600536803025376 ]

4,5-Dicyano-1,2-bis(2-dimethylaminoethylsulfanyl)benzene

U. Çoruh, R. Ustabas, I. Yilmaz and M. Yavuz

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.095
Data-to-parameter ratio = 21.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         38 Perc. 

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.716
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N3     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N4     
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C8       =       1.42 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C3       =       1.43 Ang.  

   0 ALERT level A = In general: serious problem
   1 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
   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