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Acta Cryst. (2014). E70, o589-o590
[ doi:10.1107/S1600536814008356 ]

(1E,4E)-1,5-Bis[4-(di­ethyl­amino)­phen­yl]penta-1,4-dien-3-one

P. Ruanwas, S. Chantrapromma, H. A. Ghabbour and H.-K. Fun


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.731 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.269 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.27 Why ? PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 0.73 eA-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.3 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1A -- C3A .. 6.0 su PLAT234_ALERT_4_C Large Hirshfeld Difference C22A -- C23A .. 0.16 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... N1A Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C3A Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C18A Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C20A Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C22A Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C24B Check PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C1A -C6A 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C12A -C17A 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0050 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C18A - C19A ... 1.38 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C18B - C19B ... 1.42 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C22B - C23B ... 1.41 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H14A .. H22B .. 1.96 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.597 Check PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 Why ? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 Why ?
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 Why ? PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 12 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 19 Note PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 12 Check
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 24 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 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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