Acta Cryst. (2005). E61, m1413-m1415  [ doi:10.1107/S1600536805019483 ]

Tricarbonyl[⁴-2-phenyl-4-(3-phenylallylidene)-4H-oxazol-5-one]iron(0)

W. Imhof and S. Garms

Online 30 June 2005

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.003 Å
• R factor = 0.039
• wR factor = 0.097
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Datablock: 2



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         13       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.50 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     -   C20     ..       5.20 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O5     -   C21     ..       5.17 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C19     ..       7.10 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C20     ..       9.42 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C21     ..       9.04 su    
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  O2      ..       2.70 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17    ..  O3      ..       2.67 Ang.  

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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