Acta Cryst. (2009). E65, m127-m128  [ doi:10.1107/S1600536808043298 ]

1-Acetyl-5-ferrocenyl-3-phenyl-2-pyrazoline

N. Karadayi, G. Turgut Cin, S. Demirel, A. Çakici and O. Büyükgüngör

Online 8 January 2009

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean (C-C) = 0.004 Å
• R factor = 0.035
• wR factor = 0.093
• Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C20    --  C21     ..       5.31 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C18     ..       0.12  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C17    --  C21     ..       0.11  Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O1      ..       2.70 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   0 ALERT type 5 Informative message, check

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