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[Contents scheme]

Acta Cryst. (2013). E69, o120-o121
[ doi:10.1107/S1600536812050842 ]

2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-1-enyl}ethenyl)-3-cyano-5,5-dimethylfuran-2-ylidene]malononitrile

G. J. Gainsford, M. Ashraf and A. J. Kay


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT410_ALERT_2_B Short Intra H...H Contact H16B .. H17B .. 1.87 Ang.
Author Response: Not desirable but reflects limited modelling of the disordered atoms in the cyclohex-1-enyl ring at atom C16, where only one site is stable to refinement.

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C21B .. 0.17 Ang. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0059 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C12 - C13 ... 1.38 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H32A .. N2 .. 2.73 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H33B .. N1 .. 2.65 Ang. PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -12.587 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -1.470 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.599 23 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 16 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 10 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.71 mm PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 12 Perc. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.42 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C2 - C3 ... 1.42 Ang. PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C5 - C10 ... 1.41 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 75
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 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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