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


Identification Number:10.5258/ecrystals/112
Date Created:12 March 2001
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

The 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 formulaC52 H44 N4 O6 S2
Crystal morphology
Crystal systemMonoclinic
Space group symbolP2(1)/c
Cell length a16.4380(3)
Cell length b7.82380(10)
Cell length c18.1280(3)
Cell angle alpha90.00
Cell angle beta109.970(3)
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit0.4109
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)
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