(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o589-o591 [ doi:10.1107/S1600536804005574 ]

1-Dimethylamino-3-dimethyliminio-1-(p-methylphenyl)prop-1-ene perchlorate

C. R. Girija, N. S. Begum, M. A. Sridhar, N. K. Lokanath and J. S. Prasad

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.075
wR factor = 0.272
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.272
PLAT084_ALERT_2_C High R2 Value ..................................       0.27       
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a         
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N2     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C7     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         Cl     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2     ..  O2      ..       2.81 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B   ..  O2      ..       2.75 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B   ..  O3      ..       2.95 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O1      ..       2.71 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O2      ..       2.84 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6     ..  O1      ..       2.72 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14A   ..  O4      ..       2.85 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  O1      ..       2.93 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9     ..  O1      ..       2.82 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10A   ..  O4      ..       2.80 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13A   ..  O3      ..       2.94 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C2     ..  O2      ..       3.74 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C12    ..  O3      ..       3.75 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C14    ..  O4      ..       3.80 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C8     ..  O1      ..       3.75 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C13    ..  O3      ..       3.74 Ang.  

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  23 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
   3 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
  18 ALERT type 4 Improvement, methodology, query or suggestion