(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2441-o2443 [ doi:10.1107/S1600536805020969 ]

Benzyl N-[1-(furan-2-yl)ethylidene]hydrazinecarbodithioate

T.-J. Khoo, A. R. Cowley, D. J. Watkin, K. A. Crouse and M. T. H. Tarafder

Online 9 July 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.047
Data-to-parameter ratio = 9.8

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact  C2     ..  C4      ..       2.74 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C2     ..  C5      ..       2.87 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C6     ..  C8      ..       2.73 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C7     ..  C9      ..       2.73 Ang.  

Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C3     ..  C4      ..       2.97 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  C7     ..  C8      ..       2.98 Ang.  

Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.6496
            Proportion of unique data used    0.6664
            Ratio reflections to parameters   9.7885
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.79       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio 
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C6     ..  C9      ..       3.14 Ang.  

   4 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion