3,4-Diphenyl-1H-pyrrole-2,5-dicarboxylic acid bis-[(2-amino-ethyl)-amide] hexafluorophosphate dihydrate

Sample Originator: Mark E. Light, S. Camiolo, K. Navakhun, Phil A. Gale and Michael B. Hursthouse.

C₂₂H₂₆N₅O₂ . F₆P . 2H₂O

InChI=1/C22H27N5O2.F6P.H2O.HO/c23-11-13-25-21(28)19-17(15-7-3-1-4-8-15)18(16-9-5-2-6-10-16)20(27-19)22(29)26-14-12-24;1-7(2,3,4,5)6;;/h1-10,27H,11-14H2,23-24H3,(H,25,28)(H,26,29);;1H2;1H

Identification Number:	10.5258/ecrystals/19
Controlled Keywords:	Supramolecular Chemistry
Date Created:	08 March 2002
Deposited On:	21 Jan 2008 15:27
Deposited By:	A.N. Admin

Depositor Comments

The propensity of amine, ammonium and amide pendant arm 2,5-diamidopyrrole derivatives to act as anion receptors has been investigated; the anion-coordination ability of these species has been determined by 1H NMR titration techniques revealing a marked selectivity of the amine functionalised receptor for hydrogen sulfate anions.DOI: 10.1039/b204295a

Data collection parameters

Chemical formula	C22 H31 F6 N5 O4 P
Crystal morphology
Crystal system	Orthorhombic
Space group symbol	Pbca
Cell length a	16.1973(5)
Cell length b	9.3378(2)
Cell length c	34.0104(12)
Cell angle alpha	90.00
Cell angle beta	90.00
Cell angle gamma	90.00
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0651
R Factor (All)	0.1733
Weighted R Factor (Obs)	0.1374
Weighted R Factor (All)	0.1760

Citation: Light, Mark E. and Camiolo, S. and Navakhun, K. and Gale, Phil A. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/19)
Export as: oreChem EndNote BibTeX ASCII Citation