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Acta Cryst. (2012). E68, o29-o30  [ doi:10.1107/S1600536811051610 ]

Trimethylammonium 2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate

D. Kalaivani, M. Buvaneswari and S. Rajeswari

Online 7 December 2011


Key indicators

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT213_ALERT_2_C Atom O1 has ADP max/min Ratio ..... 3.2 prola PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ..... 3.1 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.8 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N6 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N11 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N12 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1 -C6 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C11 -C16 1.37 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 74
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C13 H14 N6 O9 Atom count from _chemical_formula_moiety:C13 H14 N6 O1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT432_ALERT_2_G Short Inter X...Y Contact O5 .. C26 .. 2.93 Ang. PLAT432_ALERT_2_G Short Inter X...Y Contact O6 .. C2 .. 2.92 Ang.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 12 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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