(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o594-o595 [ doi:10.1107/S1600536803007116 ]

(R)-2,2'-Bis{[5-(2-phenylethynyl)thienyl]ethynyl}-1,1'-binaphthyl

S. Löhr, M. Yonemura, A. Orita, N. Imai, H. Akashi and J. Otera

Online 9 April 2003

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.002 Å
R factor = 0.030
wR factor = 0.094
Data-to-parameter ratio = 8.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



PLAT_734  Alert A Contact Calc  1.0085(17), Rep  1.00803(6) ....       9.90 su-Ratio
                     C3   -H1      1.555   1.555

PLAT_734  Alert A Contact Calc  1.0121(17), Rep  1.01153(6) ....       9.90 su-Ratio
                     C22  -H11     1.555   1.555

PLAT_734  Alert A Contact Calc  1.0053(17), Rep  1.00601(5) ....       9.90 su-Ratio
                     C20  -H9      1.555   1.555

PLAT_734  Alert A Contact Calc  1.0526(16), Rep  1.05254(7) ....       9.90 su-Ratio
                     C14  -H7      1.555   1.555


 Alert Level C:



PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(10)  -   C(11)  =       1.43 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(12)  -   C(13)  =       1.42 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(16)  -   C(17)  =       1.43 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(18)  -   C(19)  =       1.43 Ang.

PLAT_601  Alert C Structure Contains Solvent Accessible VOIDS of      31.00 A   3

PLAT_744  Alert C Contact Calc  1.0038(18), Rep     1.00400 ....    Missing su
                     C21  -H10     1.555   1.555

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.48                 
         From the CIF: _reflns_number_total               3505                  
         Count of symmetry unique reflns         2092                           
         Completeness (_total/calc)            167.54%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1413                           
         Fraction of Friedel pairs measured     0.675                           
         Are heavy atom types Z>Si present          yes                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 4 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 6 Alert Level C = Please check