(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1043-o1045 [ doi:10.1107/S1600536805008123 ]

1-tert-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine

J. Shang, Q.-M. Wang, R.-Q. Huang, L. Chen, H.-B. Song and C.-H. Mao

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.060
wR factor = 0.176
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc. 
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.96 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C1      ..       5.74 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT414_ALERT_2_C Short Intra D-H..H-X       H2     ..  H16     ..       1.99 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       S1     -   H1     ...          ?       
PLAT721_ALERT_1_C Bond    Calc     1.01697, Rep     1.00000 Dev...       0.02 Ang.  
              S1   -H1      1.555   1.555                                       

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion