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

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/S1600536806020812
Compound Class:organic
Date Recorded:2006-05-31

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

Data collection parameters

Chemical formula sumC29H22F6O2S2
Chemical formula moietyC29H22F6O2S2
Crystal systemmonoclinic
Space group H-MP 21/n
Space group Hall-P 2yn
Data collection temperature294.0

Refinement results

R Factor (Obs)0.0546
R Factor (All)0.0858
Weighted R Factor (Obs)0.1408
Weighted R Factor (All)0.1683

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/C29H22F6O2S2/c1-15-11-21(17-7-5-9-19(13-17)36-3)38-25(15)23-24(28(32,33)29(34,35)27(23,30)31)26-16(2)12-22(39-26)18-8-6-10-20(14-18)37-4/h5-14H,1-4H3

SMILES:

[H]C1=C([H])C(OC([H])([H])[H])=C([H])C(=C1([H]))C5=C([H])C(=C(C4=C(C3=C(C([H])=C(C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C2([H]))S3)C([H])([H])[H])C(F)(F)C(F)(F)C4(F)(F))S5)C([H])([H])[H]