(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o150-o152 [ doi:10.1107/S160053680504033X ]

3,3,4,4,5,5-Hexafluoro-1-[5-(3-fluorophenyl)-2-methyl-3-thienyl]-2-(2-methyl-5-phenyl-3-thienyl)cyclopent-1-ene

S.-Z. Pu, G.-Z. Li, R.-J. Wang and J.-Q. Zhao

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.068
wR factor = 0.143
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C32     

Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.845     0.944
            RT(exp) =      1.117
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.12       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19       
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C30     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C50     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C11    -   C12    ...       1.38 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C12    -   C13    ...       1.36 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23    ...       1.35 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C23    -   C24    ...       1.33 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C38    -   C39    ...       1.38 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C39    -   C40    ...       1.34 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C49    -   C50    ...       1.36 Ang.  
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C50    -   C51    ...       1.36 Ang.  

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  19 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
  15 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
   0 ALERT type 4 Improvement, methodology, query or suggestion