2-(N-Ferrocenylcarbamoyl)-3,4-diphenylpyrrole-5-carboxylic acid

Sample Originator: C. N. Warriner, G. Denuault, Phil A. Gale, Peter N. Horton, Mark E. Light, Simon J. Coles and Michael B. Hursthouse.

C₂₈H₂₂FeN₂O₃ . CHCl₃ . CH₄O . H₂O

InChI=1/C23H17N2O3.C5H5.CHCl3.CH4O.Fe.O/c26-22(24-17-13-7-8-14-17)20-18(15-9-3-1-4-10-15)19(21(25-20)23(27)28)16-11-5-2-6-12-16;1-2-4-5-3-1;2-1(3)4;1-2;;/h1-14,25H,(H,24,26)(H,27,28);1-5H;1H;2H,1H3;;

Identification Number:	10.5258/ecrystals/26
Controlled Keywords:	Supramolecular Chemistry
Date Created:	02 July 2002
Deposited On:	21 Jan 2008 15:27
Deposited By:	A.N. Admin

Depositor Comments

Four amido-pyrrole cleft anion receptors bearing one or two ferrocene reporter groups have been synthesised and crystallographically characterised. The receptors contain either a non-conjugated (1 and 3) or conjugated (2 and 4) link between the anion binding amido-pyrrole unit and the ferrocene reporter groups. The anion binding affinities and electrochemical behaviour of the receptors in the absence and presence of anions have been studied by 1H NMR titration techniques and cyclic voltammetry using a Pt microdisc working electrode, respectively.

Data collection parameters

Chemical formula	C30 H27 Cl3 Fe N2 O5
Crystal morphology
Crystal system	Triclinic
Space group symbol	P-1
Cell length a	11.0968(4)
Cell length b	11.1517(4)
Cell length c	11.9917(5)
Cell angle alpha	102.233(2)
Cell angle beta	95.688(2)
Cell angle gamma	92.374(3)
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0551
R Factor (All)	0.0746
Weighted R Factor (Obs)	0.1407
Weighted R Factor (All)	0.1542

Citation: Warriner, C. N. and Denuault, G. and Gale, Phil A. and Horton, Peter N. and Light, Mark E. and Coles, Simon J. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/26)
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