(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o303-o305 [ doi:10.1107/S1600536804001758 ]

C-H interactions in 4,5-bis(2-isopropyl-5-methylphenoxy)phthalonitrile

S. Atalay, U. Çoruh, N. Akdemir and E. Agar

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.120
Data-to-parameter ratio = 19.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C15     
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C25     
PLAT480_ALERT_4_B Long H...A H-Bond Reported H17C   ..  CG2      =       3.21 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H26C   ..  CG2      =       3.31 Ang.  

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.27 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.78 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C8       =       5.10 su    
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C7       =       1.43 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C2     -   C8       =       1.43 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H28B   ..  CG3      =       3.06 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C26    ..  CG2      =       4.14 Ang.  

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion