(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o875-o877 [ doi:10.1107/S1600536806003540 ]

2-(4-Hydroxystyryl)-1-methylpyridinium p-toluenesulfonate

S. Chantrapromma, P. Ruanwas, B. Jindawong, I. A. Razak and H.-K. Fun

Online 3 February 2006

Key indicators

Single-crystal X-ray study
T = 297 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.046
wR factor = 0.145
Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         S1     

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13    ..  CG1     ..       2.89 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C7 H7 O3 S                                                        

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion