(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m307-m310 [ doi:10.1107/S1600536804033379 ]

1'-(1-Hydroxyethyl)-N,N-diphenylferrocene-1-carboxamide

M. Cetina, S. Đakovic, A. Hergold-Brundic and V. Rapic

Online 22 January 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.066
wR factor = 0.169
Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT480_ALERT_4_B Long H...A H-Bond Reported H19    ..  CG2     ..       3.25 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H19    ..  C6      ..       3.36 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H2A    ..  CG3     ..       3.20 Ang.  
PLAT480_ALERT_4_B Long H...A H-Bond Reported H2A    ..  C18     ..       3.20 Ang.  

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.97 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.05 Ratio 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H19    ..  C10     ..       3.09 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A    ..  C23     ..       2.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  CG2     ..       3.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C10     ..       3.93 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C19    ..  C6      ..       4.01 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C2     ..  CG3     ..       3.91 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C2     ..  C18     ..       4.07 Ang.  

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   9 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
   1 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
  11 ALERT type 4 Improvement, methodology, query or suggestion