(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1892-o1894 [ doi:10.1107/S1600536805015886 ]

3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-di-2-thienylpentane-1,5-dione: centrosymmetric dimers formed by C-H(thiophene) hydrogen bonds

J. Trilleras, J. Quiroga, J. Cobo, J. N. Low and C. Glidewell

Online 28 May 2005

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.046
wR factor = 0.117
Data-to-parameter ratio = 17.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  Cl5    ..  C14     ..       3.14 Ang.  

Alert level C
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C92    -   C93    ...       1.36 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  S9     ..  C5      ..       3.26 Ang.  

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion