(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o2019-o2020 [ doi:10.1107/S1600536808030432 ]

1,3-Bis(3-phenylpropyl)benzimidazolium bromide monohydrate

M. Akkurt, S. Karaca, Ü. Yilmaz, H. Küçükbay and O. Büyükgüngör

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.010 Å
R factor = 0.065
wR factor = 0.173
Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C22     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C20    -C25           1.36 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   HW1    ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   HW2    ...          ?      

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.29 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C7      ..       5.00 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       6.96 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C11    -C16           1.36 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         11      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_4_C Crystal Probably too Large for Beam Size .......       0.71 mm   
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          2      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C25 H27 N2                                                       

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check