(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2102-o2103 [ doi:10.1107/S1600536805017101 ]

Dipropyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate

G.-W. Rao and W.-X. Hu

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.004 Å
R factor = 0.041
wR factor = 0.134
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.80 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C20    -   C21    ...       1.43 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C21    -   C22    ...       1.41 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C22 H22 Cl2 N4 O4                                                 

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion