5,10-dioxo-N,N',1,2,6,7-hexaphenyl-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3,8-dicarboxamide dimethylsulfoxide solvate
Sample Originator: Michael B. Hursthouse, Mark E. Light, C. P. Chapman, S. Camiolo and Phil A. Gale. C48H32N4O4 . 2C2H6OS InChI=1/C24H16N2O2.C2H6OS/c27-17-26-16-21(18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)23(26)24(28)25-20-14-8-3-9-15-20;1-4(2)3/h1-15H,(H,25,28);1-2H3
| Identification Number: | 10.5258/ecrystals/112 |
|---|
| Date Created: | 12 March 2001 |
|---|
| Deposited On: | 21 Jan 2008 15:29 |
|---|
| Deposited By: | A.N. Admin |
|---|
Depositor CommentsThe use of simple 2,5-diamidopyrrole derivatives as anion receptors has been investigated. Reaction of 3,4-diphenylpyrrole-2,5-dicarboxylic acid chloride with n-butylamine or aniline has produced two new amidic cleft anion receptors 1 and 2. The anion-coordination ability of these species has been determined by 1H NMR titration techniques. Crystal structures of 1 and 2 have been elucidated, revealing a continuous hydrogen bonding network formed by 1 and dimerization of 2 via NHO and CHO hydrogen bonds.
Data collection parameters| Chemical formula | C52 H44 N4 O6 S2 | | Crystal morphology | | | Crystal system | Monoclinic | | Space group symbol | P2(1)/c | | Cell length a | 16.4380(3) | | Cell length b | 7.82380(10) | | Cell length c | 18.1280(3) | | Cell angle alpha | 90.00 | | Cell angle beta | 109.970(3) | | Cell angle gamma | 90.00 | | Data collection temperature | 150(2) |
Refinement results| Solution figure of merit | 0.4109 | | R Factor (Obs) | 0.0580 | | R Factor (All) | 0.1481 | | Weighted R Factor (Obs) | 0.1088 | | Weighted R Factor (All) | 0.1363 |
Citation: Hursthouse, Michael B. and Light, Mark E. and Chapman, C. P. and Camiolo, S. and Gale, Phil A. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/112)
Export as: oreChem EndNote BibTeX ASCII Citation Available FilesFinal ResultValidationRefinementSolutionProcessingOther Files   Repository Staff Only: item control page
|
