[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1704
[ doi:10.1107/S1600536813028778 ]

2-[4-(Tri­fluoro­meth­yl)phenyl­sulfan­yl]benzoic acid

T. S. Yamuna, J. P. Jasinski, B. J. Anderson, H. S. Yathirajan and M. Kaur


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.143 Sigma PLAT213_ALERT_2_C Atom F3A has ADP max/min Ratio ..... 3.2 prolat PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. F3 .. 2.59 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 5
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Why ? PLAT242_ALERT_2_G Low Ueq as Compared to Neighbors for ..... C14 Check PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 5 Note PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 1 Why ? PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 62
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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