Tris(2,2'-bipyridyl)iron(II) dibromide 4.5-hydrate

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/S1600536806020903
Compound Class:organometallic
Date Recorded:2006-05-30

Contact Author:
e-mail: bolte@chemie.uni-frankfurt.de

Data collection parameters

Chemical formula sumC30H33Br2FeN6O4.5
Chemical formula moiety(C30H24FeN62+)(Br-1)2(H2O)4.5
Crystal systemhexagonal
Space group H-MP -6 2 c
Space group HallP -6c -2c
Data collection temperature173.0

Refinement results

R Factor (Obs)0.1008
R Factor (All)0.1214
Weighted R Factor (Obs)0.2605
Weighted R Factor (All)0.2829

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=1/3C10H8N2.2BrH.Fe.4O/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;/h3*1-8H;2*1H;;;;;/q;;;;;;4*-2/p-2

SMILES:

[H]C=1C([H])=C([H])N3=C(C=1([H]))C=2C([H])=C([H])C([H])=C([H])N=2[Fe]358(N6=C([H])C([H])=C([H])C([H])=C6(C4=C([H])C([H])=C([H])C([H])=N45))(N9=C([H])C([H])=C([H])C([H])=C9(C7=C([H])C([H])=C([H])C([H])=N78)).[Br-].[Br-].[O-2].[O-2].[O-2].[O-2]