Sample Originator: Thomas Gelbricha, Mark E. Lighta, I. Prokes, J. H. R. Tucker, M. Dudic, .H. Miyaji, Michael B. Hursthousea, I. Stibor, P. L. Lhotak and L. Brammer.
University of Southamptona
C42H48O8
InChI=1/C42H48O8/c1-5-15-47-37-27-11-9-12-28(37)20-32-24-36(42(45)46)26-34(40(32)50-18-8-4)22-30-14-10-13-29(38(30)48-16-6-2)21-33-25-35(41(43)44)23-31(19-27)39(33)49-17-7-3/h9-14,23-26H,5-8,15-22H2,1-4H3,(H,43,44)(H,45,46)
| Identification Number: | 10.5258/ecrystals/65 |
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| Controlled Keywords: | Calix[4]arene, Hydrogen bonds, Carboxylic acid, Amidopyridine, Crystal engineering |
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| Date Created: | 21 September 2001 |
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| Deposited On: | 21 Jan 2008 15:27 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
A convenient method for measuring the dimerisation constant in solution of a calix[4]arenedicarboxylic acid is reported. This compound also co-crystallises with a bis(amidopyridyl)calix[4]arene as independent tubular calixarene stacks that are cross-linked via carboxyl-amidopyridyl hydrogen bonding and ÿ€-stacking of the amidopyridyl arms.
Data collection parameters
| Chemical formula | C42 H48 O8 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 11.7592(4) |
| Cell length b | 25.9714(9) |
| Cell length c | 12.6411(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.581(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0726 |
| R Factor (All) | 0.1671 |
| Weighted R Factor (Obs) | 0.1599 |
| Weighted R Factor (All) | 0.1925 |
Citation: Gelbrich, Thomas and Light, Mark E. and Prokes, I. and Tucker, J. H. R. and Dudic, M. and Miyaji, .H. and Hursthouse, Michael B. and Stibor, I. and Lhotak, P. L. and Brammer, L. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/65)
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