(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2542-o2544 [ doi:10.1107/S1600536805020210 ]

2,7-Dibromo-2,4,6-cycloheptatrien-1-one (2,7-dibromotropone)

K. Kubo, T. Matsumoto and A. Mori

Online 16 July 2005

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.002 Å
R factor = 0.019
wR factor = 0.047
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Br1     ..       3.41 Ang.  
PLAT703_ALERT_1_C Torsion Calc    154.5(4), Rep   154.0(10), Dev..       1.25 Sigma 
              BR1 -C2  -C1  -BR1    1.555   1.555   1.555   4.555               
PLAT733_ALERT_1_C Torsion Calc    154.5(4), Rep   154.0(10) ......       2.50 su-Rat
              BR1 -C2  -C1  -BR1    1.555   1.555   1.555   4.555               
PLAT734_ALERT_1_C Contact Calc  2.8068(11), Rep   2.8068(5) ......       2.20 su-Rat
              BR1  -C1      1.555   1.555                                       
PLAT734_ALERT_1_C Contact Calc  2.8068(11), Rep   2.8068(5) ......       2.20 su-Rat
              C1   -BR1     1.555   4.555                                       
PLAT734_ALERT_1_C Contact Calc  3.4115(12), Rep   3.4115(3) ......       4.00 su-Rat
              BR1  -BR1     1.555   3.557                                       

   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

   5 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion