(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o285-o286 [ doi:10.1107/S1600536804001473 ]

4-(2-Methoxy-1-naphthylmethoxy)phthalonitrile

Y. Köysal, S. Isik, N. Akdemir, E. Agar and C. Kantar

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.038
wR factor = 0.087
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         34 Perc. 
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C1B    -   C8B      =       9.06 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C2B    -   C3B      =       8.97 su    

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 =      0.680
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.101
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1A    -   C8A      =       6.89 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2A    -   C3A      =       6.82 su    
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1A    -   C8A      =       1.44 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2A    -   C3A      =       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1B    -   C8B      =       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2B    -   C3B      =       1.44 Ang.  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27     
            C7A -C8A -C1A -N1A  -144.00 13.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            C3A -C8A -C1A -N1A    37.00 13.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         31     
            C4A -C3A -C2A -N2A  -104.00 34.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         32     
            C8A -C3A -C2A -N2A    76.00 34.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         74     
            C7B -C8B -C1B -N1B   -18.00 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 ... #         75     
            C3B -C8B -C1B -N1B   163.00100.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         90     
            C4B -C3B -C2B -N2B   -14.00 15.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         91     
            C8B -C3B -C2B -N2B   165.00100.00   1.555   1.555   1.555   1.555   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4       

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  20 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
   9 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
  10 ALERT type 4 Improvement, methodology, query or suggestion