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

This material is Open Knowlege

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

Article (via DOI): 10.1107/S160053680602318X
Compound Class:organic
Date Recorded:2006-06-01

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

Data collection parameters

Chemical formula sumC27H14F10S2
Chemical formula moietyC27H14F10S2
Crystal systemtriclinic
Space group H-MP -1
Space group Hall-P 1
Data collection temperature294.0

Refinement results

R Factor (Obs)0.0666
R Factor (All)0.208
Weighted R Factor (Obs)0.1131
Weighted R Factor (All)0.156

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.

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InChI:

InChI=1/2C27H14F10S2/c2*1-11-17(9-21(38-11)15-5-3-13(28)7-19(15)30)23-24(26(34,35)27(36,37)25(23,32)33)18-10-22(39-12(18)2)16-6-4-14(29)8-20(16)31/h2*3-10H,1-2H3

SMILES:

[H]C1=C([H])C(=C(F)C([H])=C1(F))C5=C([H])C(C4=C(C=3C([H])=C(C=2C([H])=C([H])C(F)=C([H])C=2(F))SC=3C([H])([H])[H])C(F)(F)C(F)(F)C4(F)(F))=C(C([H])([H])[H])S5.[H]C=1C([H])=C(C(F)=C([H])C=1(F))C5=C([H])C(C4=C(C=3C([H])=C(C=2C([H])=C([H])C(F)=C([H])C=2(F))SC=3C([H])([H])[H])C(F)(F)C(F)(F)C4(F)(F))=C(C([H])([H])[H])S5