Sample Originator: C. N. Warriner, G. Denuault, Phil A. Gale, Peter N. Horton, Mark E. Light, Simon J. Coles and Michael B. Hursthouse.
C30H26FeN2O3
InChI=1/C25H21N2O3.C5H5.Fe/c1-30-25(29)23-21(19-14-6-3-7-15-19)20(18-12-4-2-5-13-18)22(27-23)24(28)26-16-17-10-8-9-11-17;1-2-4-5-3-1;/h2-15,27H,16H2,1H3,(H,26,28);1-5H;
| Identification Number: | 10.5258/ecrystals/25 |
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| Controlled Keywords: | Supramolecular Chemistry |
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| Date Created: | 31 May 2002 |
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| Deposited On: | 21 Jan 2008 15:28 |
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| Deposited By: | A.N. Admin |
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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 H26 Fe N2 O3 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 6.0816(4) |
| Cell length b | 24.8503(16) |
| Cell length c | 31.120(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0573 |
| R Factor (All) | 0.1185 |
| Weighted R Factor (Obs) | 0.1046 |
| Weighted R Factor (All) | 0.1243 |
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/25)
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