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1-(2,2-bis(Pyrid-2-yl)ethenyl)ferrocene

Sample Originator: J. H. R. Tucker, Michael B. Hursthouse, Simon J. Coles and J. D. Carr.

C22H18FeN2

InChI=1/C17H13N2.C5H5.Fe/c1-2-8-14(7-1)13-15(16-9-3-5-11-18-16)17-10-4-6-12-19-17;1-2-4-5-3-1;/h1-13H;1-5H;

Identification Number:10.5258/ecrystals/90
Date Created:09 September 1997
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

Three ferrocene derivatives 1–3, each containing two pyridine ligands, form complexes with a variety of d-block metals, as evidenced by NMR and UV–vis spectroscopy and cyclic voltammetry. The X-ray crystal structures of 1 and its Mo(0) complex are reported. The Zn(II) and Cu(I) complexes of 1–3 have a 2/1 (ligand/metal) stoichiometry. The factors influencing the changes in the redox and chromogenic properties of these ligands upon complexation are discussed.

Data collection parameters

Chemical formulaC22 H18 Fe N2
Crystal morphology
Crystal systemOrthorhombic
Space group symbolP2(1)2(1)2(1)
Cell length a7.5921(11)
Cell length b14.9902(9)
Cell length c15.372(2)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit0.0539
R Factor (Obs)
R Factor (All)0.0541
Weighted R Factor (Obs)
Weighted R Factor (All)

Citation: Tucker, J. H. R. and Hursthouse, Michael B. and Coles, Simon J. and Carr, J. D. (1997) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/90)
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Available Files

Final Result

97src216.CIF24k
97src216.cml7k

Validation

97src216_checkcif.htm14k

Refinement

97src216.res7k
97src216_xl.lst49k

Solution

97src216_xs.lst43k

Processing

97src216.HKL225k

Other Files

97src216.DOC13k
97src216.mol3k
97src216_ellipsoid.gif21k

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