(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1849-o1850 [ doi:10.1107/S160053680401894X ]

4-(2-Methoxy-4-methylphenoxy)phthalonitrile

T. K. Erdem, S. Atalay, N. Akdemir, E. Agar and C. Kantar

Online 25 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.043
wR factor = 0.117
Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found




Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.109
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C4      ..       5.38 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C3      ..       5.44 su    
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C4     ...       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C3     ...       1.43 Ang.  
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C16     
PLAT480_ALERT_4_C Long H...A H-Bond Reported H16C   ..  CG2     ..       2.99 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         33     
            C5  -C4  -C1  -N1     27.00 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 ... #         34     
            C3  -C4  -C1  -N1   -152.00 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 ... #         35     
            C8  -C3  -C2  -N2    179.00100.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         36     
            C4  -C3  -C2  -N2     -1.00 10.00   1.555   1.555   1.555   1.555   

   0 ALERT level A = In general: serious problem
   0 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
   4 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
   6 ALERT type 4 Improvement, methodology, query or suggestion