Chlorido(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II)

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2008/01-00

Article (via DOI): 10.1107/S1600536807064203
Compound Class:organometallic
Date Recorded:2007-11-15

Contact Author: Dr. Zhigang Zhang
e-mail: zgzhang@sxu.edu.cn

Data collection parameters

Chemical formula sum
Chemical formula moietyC20H12ClCuF3N2O2S
Crystal systemmonoclinic
Space group H-MP 21/n
Space group Hall-p 2yn
Data collection temperature298.0

Refinement results

R Factor (Obs)0.0618
R Factor (All)0.112
Weighted R Factor (Obs)0.1255
Weighted R Factor (All)0.1418

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

Show no. of unit cells along axis:

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b:


c:


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InChI:

InChI=1/C12H8N2.C8H5F3O2S.ClH.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;/h1-8H;1-4,13H;1H;/p-2/b;7-4-;;

SMILES:

[H]C=3C([H])=C2C([H])=C([H])C1=C([H])C([H])=C([H])N6=C1C2=N(C=3([H]))[Cu]46(O=C(C([H])=C([O-]4)C(F)(F)F)C5=C([H])C([H])=C([H])S5)[Cl-]