(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2011). E67, o1384-o1385 [ doi:10.1107/S1600536811016709 ]

N,N-Dihexyl-4-[2-(4-nitrophenyl)vinyl]aniline

D. Schollmeyer and H. Detert

Online 11 May 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.082
wR factor = 0.239
Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.05 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.31 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C19B   --  C20B    ..      11.80 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C24A   --  C25A    ..       7.33 su   
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C21B     

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.764
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.76 eA-3 
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.65 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.79 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N15B   --  C16B    ..       5.50 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C19B   --  C20C    ..       0.16 Ang. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C19B     
PLAT410_ALERT_2_C Short Intra H...H Contact  H13A   ..  H22A    ..       1.96 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         35      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        300 Deg. 
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for       C20B     
PLAT242_ALERT_2_G Check Low       Ueq as Compared to Neighbors for       C20C     
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          2 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   5 ALERT level B = A potentially serious problem, consider carefully
  11 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check