[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o206
[ doi:10.1107/S1600536813000093 ]

4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate

G. Smith and U. D. Wermuth


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 4
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0063 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 21.209 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.485 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 3 PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT931_ALERT_5_G Check Twin Law ( 0 0 1)[ ] Estimated BASF 0.32
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 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 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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