Sample Originator: P. L. Lhotak, I. Stibor, Michael B. Hursthouse, Mark E. Light, I. Prokes, J. H. R. Tucker, M. Dudic and H. Miyaji.
C54H60N4O6
InChI=1/3C54H60N4O6/c3*1-7-23-61-49-37-17-13-18-38(49)28-42-32-46(54(60)58-48-22-12-16-36(6)56-48)34-44(52(42)64-26-10-4)30-40-20-14-19-39(50(40)62-24-8-2)29-43-33-45(31-41(27-37)51(43)63-25-9-3)53(59)57-47-21-11-15-35(5)55-47/h3*11-22,31-34H,7-10,23-30H2,1-6H3,(H,57,59)(H,58,60)
| Identification Number: | 10.5258/ecrystals/67 |
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| Controlled Keywords: | calix[4]arene, hydrogen bonding, host–guest chemistry, self-organization |
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| Date Created: | 29 May 2001 |
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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
Calix[4]arenes 1 and 2, functionalised on their upper rim with amidopyridine groups, have been synthesised. In the case of 1, a detailed binding study with a range of aliphatic and aromatic dicarboxylic acids has been carried out using 1H NMR spectroscopy. The binding affinities are largely dependent upon the length of the alkyl spacer group, with the highest binding constant observed for dodecanedioic acid. The X-ray crystal structures of 1 and 2 reveal chain structures formed through intermolecular hydrogen bonds between amidopyridine moieties.
Data collection parameters
| Chemical formula | C54 H60 N4 O6 |
| Crystal morphology | |
| Crystal system | Monolcinic |
| Space group symbol | P2/c |
| Cell length a | 24.7998(5) |
| Cell length b | 16.6806(3) |
| Cell length c | 24.9057(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 107.161(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0626 |
| R Factor (All) | 0.1401 |
| Weighted R Factor (Obs) | 0.1491 |
| Weighted R Factor (All) | 0.1796 |
Citation: Lhotak, P. L. and Stibor, I. and Hursthouse, Michael B. and Light, Mark E. and Prokes, I. and Tucker, J. H. R. and Dudic, M. and Miyaji, H. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/67)
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