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5,17-bis((2-pyridyl)methylamido)-25,26,27,28-tetrakis(propoxy)calix(4)arene

Sample Originator: I. Stibor, Michael B. Hursthouse, Mark E. Light, I. Prokes, J. H. R. Tucker, M. Dudic, H. Miyaji and P. L. Lhotak.

C54H60N4O6

InChI=1/C54H62N4O6.C54H60N4O6/c2*1-5-23-61-49-37-15-13-16-38(49)28-42-32-46(54(60)58-36-48-20-10-12-22-56-48)34-44(52(42)64-26-8-4)30-40-18-14-17-39(50(40)62-24-6-2)29-43-33-45(31-41(27-37)51(43)63-25-7-3)53(59)57-35-47-19-9-11-21-55-47/h9-22,31,34H,5-8,23-30,32-33,35-36H2,1-4H3,(H,57,59)(H,58,60);9-22,31-34H,5-8,23-30,35-36H2,1-4H3,(H,57,59)(H,58,60)

Identification Number:10.5258/ecrystals/68
Controlled Keywords:calix[4]arene, hydrogen bonding, host–guest chemistry, self-organization
Date Created:29 May 2001
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

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. DOI: 10.1016/S0040-4039(01)02179-7

Data collection parameters

Chemical formulaC54 H61 N4 O6
Crystal morphology
Crystal systemMonoclinic
Space group symbolC2/c
Cell length a20.5733(4)
Cell length b17.9742(3)
Cell length c25.3788(5)
Cell angle alpha90.00
Cell angle beta101.582(3)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0692
R Factor (All)0.2027
Weighted R Factor (Obs)0.1389
Weighted R Factor (All)0.1866

Citation: Stibor, I. and Hursthouse, Michael B. and Light, Mark E. and Prokes, I. and Tucker, J. H. R. and Dudic, M. and Miyaji, H. and Lhotak, P. L. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/68)
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Available Files

Final Result

01SRC496.cml31k
01src496.CIF24k

Validation

01src496_checkcif.htm9k

Refinement

01src496.RES15k
01src496_xl.lst73k

Solution

01src496.PRP5k

Processing

01SRC496.htm6k
01src496.HKL1869k

Other Files

01SRC496.doc748k
01SRC496.mol17k
01SRC496.mol224k
01src496_ellipsoid.gif24k

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