Sample Originator: Mark E. Light, Michael B. Hursthouse, Phil A. Gale and S. Camiolo.
C30H21N5O6
InChI=1/C30H21N5O6.C15H11N3O3/c36-29(31-21-11-15-23(16-12-21)34(38)39)27-25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(33-27)30(37)32-22-13-17-24(18-14-22)35(40)41;16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-18,33H,(H,31,36)(H,32,37);1-9,16H,(H,17,19)/b;16-14-
| Identification Number: | 10.5258/ecrystals/120 |
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| Date Created: | 08 December 2001 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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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.
Data collection parameters
| Chemical formula | C45 H31.50 N7.50 O9 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pbcn |
| Cell length a | 32.285(2) |
| Cell length b | 11.8982(6) |
| Cell length c | 19.8475(11) |
| 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 | 0.1678 |
| R Factor (Obs) | 0.0941 |
| R Factor (All) | 0.3726 |
| Weighted R Factor (Obs) | 0.1043 |
| Weighted R Factor (All) | 0.1634 |
Citation: Light, Mark E. and Hursthouse, Michael B. and Gale, Phil A. and Camiolo, S. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/120)
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