bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H-pyrrolate-2,5-dicarboxamide chloride

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

2(C₁₆H₃₆N) . C₃₀H₁₈N₇O . Cl

InChI=1/C30H18N7O10.2C16H36N.F/c38-29(31-19-11-21(34(40)41)15-22(12-19)35(42)43)27-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)28(33-27)30(39)32-20-13-23(36(44)45)16-24(14-20)37(46)47;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h1-16H,(H,31,38)(H,32,39);2*5-16H2,1-4H3;

Identification Number:	10.5258/ecrystals/22
Controlled Keywords:	Supramolecular Chemistry
Date Created:	30 April 2002
Deposited On:	21 Jan 2008 15:28
Deposited By:	A.N. Admin

Depositor Comments

Two new pyrrole 2,5-diamide clefts have been synthesized containing 4-nitrophenyl or 3,5-dinitrophenyl groups appended to the amide positions. The 3,5-dinitrophenyl derivative has been shown to deprotonate in the presence of fluoride, which in acetonitrile solution, gives rise to a deep blue colour.DOI: 10.1039/b210848h

Data collection parameters

Chemical formula	C62 H90 F N9 O10
Crystal morphology
Crystal system	Triclinic
Space group symbol	P-1
Cell length a	13.408(5)
Cell length b	15.847(5)
Cell length c	17.023(5)
Cell angle alpha	73.042(5)
Cell angle beta	74.733(5)
Cell angle gamma	68.046(5)
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.1467
R Factor (All)	0.4882
Weighted R Factor (Obs)	0.2700
Weighted R Factor (All)	0.4036

Citation: Camiolo, S. and Gale, Phil A. and Light, Mark E. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/22)
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