(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o166 [ doi:10.1107/S1600536808041573 ]

N,N,N',N'-Tetrakis(2-hydroxyethyl)terephthalamide

Z.-Q. Wang, C. Xu, Y.-F. Li, F.-F. Cen and Y.-Q. Zhang

Online 20 December 2008

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.042
wR factor = 0.126
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT410_ALERT_2_B Short Intra H...H Contact  H5B    ..  H7'1    ..       1.89 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2A    ..  H3'     ..       1.49 Ang. 

Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT301_ALERT_3_C Main Residue  Disorder .........................      20.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      39.54 Deg. 
              C7   -N1   -C7'     1.555   1.555   1.555                        

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   0 ALERT type 5 Informative message, check