(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o1088 [ doi:10.1107/S160053681001322X ]

N-(4-Hydroxyphenyl)benzenesulfonamide

I. U. Khan, I. Mariam, M. Zia-ur-Rehman, M. Arif Sajjad and S. Sharif

Online 14 April 2010

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.048
wR factor = 0.146
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection(s) # Likely Affected by the Beamstop           2      

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           28.30
           From the CIF: _reflns_number_total               2808
           Count of symmetry unique reflns         1699
           Completeness (_total/calc)            165.27%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1109
           Fraction of Friedel pairs measured     0.653
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check