(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o4829-o4831 [ doi:10.1107/S1600536806039900 ]

(2E)-1-(4-Bromophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

W. T. A. Harrison, H. S. Yathirajan, B. Narayana, T. V. Sreevidya and K. Sunil

Online 4 October 2006

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.027
wR factor = 0.058
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.95      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  N1      ..       2.88 Ang. 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.55
           From the CIF: _reflns_number_total               2833
           Count of symmetry unique reflns         1690
           Completeness (_total/calc)            167.63%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1143
           Fraction of Friedel pairs measured     0.676
           Are heavy atom types Z>Si present        yes

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

   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check