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1,3-(((6-Methylpyrid-2-yl)amino)carbonyl)ferrocene diethylether solvate

Sample Originator: Mark E. Light, Michael B. Hursthouse, S. J. Green, G. Gasser, S. R. Collinson, Simon J. Coles, J. Westwood and J. H. R. Tucker.

C24H22Fe1N4O2 . C4H10O1

InChI=1/C19H17N4O2.C7O2.C5H5.Fe/c1-12-5-3-7-16(20-12)22-18(24)14-9-10-15(11-14)19(25)23-17-8-4-6-13(2)21-17;1-4-6-5-3-2-7(3,5,6)8(4,5,6)9(4,5,6)7;1-2-4-5-3-1;/h3-11H,1-2H3,(H,20,22,24)(H,21,23,25);;1-5H;

Identification Number:10.5258/ecrystals/84
Date Created:25 February 2000
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Depositor Comments

A series of ferrocene-containing amidopyridyl receptors, in two regioisomeric forms (1,1' and 1,3), have been shown to bind cyclic organic molecules in chloroform through complementary hydrogen-bonding interactions. Complexation was monitored by NMR spectroscopy and by cyclic voltammetry. The magnitude of the host-guest binding strength and the redox response to complexation depend on both the type and the relative position of the amidopyridyl groups on the cyclopentadienyl rings of the ferrocene. DOI: 10.1021/om034217o

Data collection parameters

Chemical formulaC28 H22 Fe N4 O3
Crystal morphology
Crystal systemMonoclinic
Space group symbolC2/c
Cell length a11.862(2)
Cell length b17.910(4)
Cell length c24.123(5)
Cell angle alpha90.00
Cell angle beta90.95(3)
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit0.1939
R Factor (Obs)0.0623
R Factor (All)0.1144
Weighted R Factor (Obs)0.1642
Weighted R Factor (All)0.1872

Citation: Light, Mark E. and Hursthouse, Michael B. and Green, S. J. and Gasser, G. and Collinson, S. R. and Coles, Simon J. and Westwood, J. and Tucker, J. H. R. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/84)
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Available Files

Final Result

00src072.CIF19k
00src072.cml9k

Validation

00src072_checkcif.htm13k

Refinement

00src072.res9k
00src072_xl.lst55k

Solution

00src072_xs.lst49k

Processing

00src072.HKL763k

Other Files

00src072.INS8k
00src072.doc64k
00src072.mol5k
00src072_ellipsoid.gif21k

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