Logo

25,26,27,28-tetrakis(1-Propoxy)calix(4)arene-5,17-dicarboxylic acid

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
Controlled Keywords:Calix[4]arene, Hydrogen bonds, Carboxylic acid, Amidopyridine, Crystal engineering
Date Created:21 September 2001
Deposited On:21 Jan 2008 15:27
Deposited By:A.N. Admin

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 formulaC42 H48 O8
Crystal morphology
Crystal systemMonoclinic
Space group symbolP2(1)/n
Cell length a11.7592(4)
Cell length b25.9714(9)
Cell length c12.6411(5)
Cell angle alpha90.00
Cell angle beta96.581(2)
Cell angle gamma90.00
Data collection temperature120(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)
Export as: oreChem EndNote BibTeX ASCII Citation

Available Files

Final Result

01src831.CIF20k
01src831.cml13k

Validation

01src831_checkcif.htm9k

Refinement

01src831.RES11k
01src831_xl.lst63k

Processing

01SRC831.htm5k
01src831.HKL691k

Other Files

01src831.mol7k
01src831_ellipsoid.gif29k

Repository Staff Only: item control page