[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Buy article online]

[Contents scheme]

Acta Cryst. (2005). E61, o2736-o2738  [ doi:10.1107/S1600536805023810 ]

4-Bromophenyl 4-toluenesulfonate: supramolecular aggregation through weak C-H...O and C-H...[pi] interactions

V. Manivannan, N. Vembu, M. Nallu, K. Sivakumar and F. R. Fronczek

Online 30 July 2005


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.543 0.738 Tmin and Tmax expected: 0.435 0.723 RR = 1.222 Please check that your absorption correction is appropriate. PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.24 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.64 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. O2 .. 2.85 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H13 .. O1 .. 2.88 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. O2 .. 2.94 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H5 .. O2 .. 2.84 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H7C .. O3 .. 2.84 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B .. O2 .. 2.90 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H10 .. CG2 .. 3.23 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for C2 .. O2 .. 95.00 Deg. PLAT482_ALERT_4_C Small D-H..A Angle Rep for C13 .. O1 .. 98.00 Deg.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 1253 Count of symmetry unique reflns 1264 Completeness (_total/calc) 99.13% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 11 ALERT type 4 Improvement, methodology, query or suggestion

Copyright © International Union of Crystallography
IUCr Webmaster