(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1136-o1138 [ doi:10.1107/S160053680600540X ]

1,2-Bis(2-ethyl-5-hydroxymethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene, a new photochromic diarylethene compound

T.-S. Yang, S.-Z. Pu, F.-S. Luo and J.-K. Xu

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.051
wR factor = 0.157
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H1A    ..  H7'C    ..       1.99 Ang.  

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.67 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.03 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C13'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C4     -   C5     ...       1.37 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C12    ...       1.36 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5       

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion