Chlorobis(1,10-phenanthroline-κ2N,N')copper(II) 4-aminobenzenesulfonate trihydrate

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/S1600536806022203
Compound Class:organometallic
Date Recorded:2006-05-23

Contact Author: Prof. Z. X. Tang
e-mail: tzxtq@163.com

Data collection parameters

Chemical formula sumC30H26ClCuN5O6S
Chemical formula moiety(C24H16ClCuN4)(C6H6NO3S-1)(H2O)3
Crystal systemtriclinic
Space group H-MP -1
Space group Hall
Data collection temperature293.0

Refinement results

R Factor (Obs)0.0369
R Factor (All)0.0534
Weighted R Factor (Obs)0.0973
Weighted R Factor (All)0.1027

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=1/2C12H8N2.C6H7NO3S.ClH.Cu.2H2O.O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-1-3-6(4-2-5)11(8,9)10;;;;;/h2*1-8H;1-4H,7H2,(H,8,9,10);1H;;2*1H2;/q;;;;;;;-2/p-2

SMILES:

[H]C=2C([H])=C1C([H])=C([H])C([H])=N4C1=C3C=2C([H])=C([H])C([H])=N3[Cu]48(N7=C([H])C([H])=C([H])C=6C([H])=C([H])C5=C([H])C([H])=C([H])N8(=C5C=67))[Cl-].[H]C=1C([H])=C(C([H])=C([H])C=1N([H])[H])S(=O)(=O)[O-].[O-2].[H]O[H].[H]O[H]