(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o505-o507 [ doi:10.1107/S1600536804004386 ]

Dimethyl 2,2'-(4,5-dicyano-o-phenylenedioxy)dibenzoate

N. Ocak, O. Büyükgüngör, N. Akdemir, E. Agar, M. Özil and A. Erdönmez

Online 6 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.044
wR factor = 0.118
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C25    -   C26     ..       7.73 su    

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C3      ..       5.18 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C22    -   C23     ..       6.45 su    
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C3     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C4     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C25    -   C26    ...       1.45 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            N1  -C1  -C3  -C8     43.00 17.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2     
            N1  -C1  -C3  -C4   -135.00 17.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N2  -C2  -C4  -C5     69.00 14.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            N2  -C2  -C4  -C3   -111.00 14.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         63     
            N3  -C25 -C26 -C27   138.00  7.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         64     
            N3  -C25 -C26 -C26   -41.00  7.00   1.555   1.555   1.555   4.656   

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

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