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[Contents scheme]

Acta Cryst. (2014). E70, o620
[ doi:10.1107/S160053681400909X ]

6-Cyanona­phthalen-2-yl 4-hexyl­benzo­ate

M. L. Rahman, H. T. Srinivasa, M. Y. Mashitah, H. C. Kwong and C. K. Quah


Key indicators

checkCIF/PLATON results

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Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.268 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.979 Note PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.27 Why ? PLAT234_ALERT_4_C Large Hirshfeld Difference C1A -- C2A .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C6A -- C7A .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C19A -- C20A .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21A -- C22A .. 0.22 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C13A -C18A 1.37 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 17.492 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.750 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.599 78 Why ? PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 3 Note PLAT918_ALERT_3_C Reflection(s) with I(obs) much smaller I(calc) . 2 Check
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 54 Note 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. 0.16 Why ? PLAT230_ALERT_2_G Hirshfeld Test Diff for O1A -- C12A .. 6.7 su PLAT230_ALERT_2_G Hirshfeld Test Diff for N1A -- C1A .. 5.7 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C12A -- C13A .. 6.7 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C23A -- C24A .. 6.8 su PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 100 Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 10 Note PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 73 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 10 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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