1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5- hexafluorocyclopent-1-ene: a new photochromic diarylethene compound

This material is Open Knowlege

<< Table of Contents

Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806022306
Compound Class:organic
Date Recorded:2006-06-07

Contact Author: Prof. & Dr. Pu, Shou-Zhi
e-mail: pushouzhi@tsinghua.org.cn

Data collection parameters

Chemical formula sumC27H14F10S2
Chemical formula moietyC27H14F10S2
Crystal systemmonoclinic
Space group H-MP 21/n
Space group Hall
Data collection temperature294.0

Refinement results

R Factor (Obs)0.0401
R Factor (All)0.0774
Weighted R Factor (Obs)0.0918
Weighted R Factor (All)0.1124

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

The structure displayed is the major occupied structure from the crystal.

Show no. of unit cells along axis:

a:


b:


c:


Enter Jmol script:


InChI:

InChI=1/C27H14F10S2/c1-11-19(9-21(38-11)13-3-15(28)7-16(29)4-13)23-24(26(34,35)27(36,37)25(23,32)33)20-10-22(39-12(20)2)14-5-17(30)8-18(31)6-14/h3-10H,1-2H3

SMILES:

[H]C=1C(F)=C([H])C(=C([H])C=1(F))C5=C([H])C(C4=C(C=3C([H])=C(C2=C([H])C(F)=C([H])C(F)=C2([H]))SC=3C([H])([H])[H])C(F)(F)C(F)(F)C4(F)(F))=C(C([H])([H])[H])S5