(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o5395-o5396 [ doi:10.1107/S1600536806044680 ]

5-(2-Hydroxyphenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-4H-1,2,4-triazole

S.-P. Zhang, S. Yang, Y. Zou, H.-Q. Li and S.-C. Shao

Online 3 November 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.129
Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C24    -   C25     ..       7.01 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C31    -   C32     ..       7.35 su   

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N3     -   C1      ..       5.25 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N4     -   N5      ..       6.78 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C34     

   0 ALERT level A = In general: serious problem
   2 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
   5 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check