Logo

2-(N-Ferrocenylmethylcarbamoyl)-5-(N-phenylcarbamoyl)-3,4-diphenyl pyrrole

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

C35H29FeN3O2

InChI=1/2C30H24N3O2.2C5H5.2Fe/c2*34-29(31-20-21-12-10-11-13-21)27-25(22-14-4-1-5-15-22)26(23-16-6-2-7-17-23)28(33-27)30(35)32-24-18-8-3-9-19-24;2*1-2-4-5-3-1;;/h2*1-19,33H,20H2,(H,31,34)(H,32,35);2*1-5H;;

Identification Number:10.5258/ecrystals/23
Controlled Keywords:Supramolecular Chemistry
Date Created:29 May 2002
Deposited On:21 Jan 2008 15:28
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. DOI: 10.1016/S0277-5387(02)01401-8

Data collection parameters

Chemical formulaC35 H29 Fe N3 O2
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a9.3589(7)
Cell length b16.076(2)
Cell length c17.627(3)
Cell angle alpha86.856(12)
Cell angle beta89.616(12)
Cell angle gamma84.448(9)
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0591
R Factor (All)0.0833
Weighted R Factor (Obs)0.1380
Weighted R Factor (All)0.1541

Citation: Warriner, C. N. and Denuault, G. and Gale, Phil A. and Horton, Peter N. and Coles, Simon J. and Light, Mark E. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/23)
Export as: oreChem EndNote BibTeX ASCII Citation

Available Files

Final Result

02sot050.CIF31k
02sot050.cml18k

Validation

02sot050_checkcif.htm12k

Refinement

02sot050.RES19k

Solution

02sot050.PRP4k

Other Files

02SOT050.doc651k
02sot050.LST88k
02sot050.mol10k
02sot050_ellipsoid.gif20k

Repository Staff Only: item control page