Sample Originator: A. J. Shi, Michael B. Hursthouse, Mark E. Light, S. Carniolo and Phil A. Gale.
C18H12Cl2N3O2 . C16H36N
InChI=1/2C18H12Cl2N3O2.2C16H36N/c2*19-13-14(20)16(18(25)22-12-9-5-2-6-10-12)23-15(13)17(24)21-11-7-3-1-4-8-11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*1-10H,(H,21,24)(H,22,25);2*5-16H2,1-4H3
| Identification Number: | 10.5258/ecrystals/53 |
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| Date Created: | 13 January 2002 |
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| Deposited On: | 21 Jan 2008 15:28 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
3,4-Dichoro-1H-pyrrole-2,5-dicarboxylic acid bis-phenylamide 3 and 3,4-dichoro-1H-pyrrole-2,5-dicarboxylic acid bis-butylamide 4 have been prepared and shown to deprotonate in the presence of basic anions: the X-ray crystal structure of the tetrabutylammonium salt of 3-H+ reveals the formation of a dimer in the solid state.
DOI: 10.1039/b200980c
Data collection parameters
| Chemical formula | C68 H96 Cl4 N8 O4 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | Pn |
| Cell length a | 13.2385(4) |
| Cell length b | 16.9228(5) |
| Cell length c | 15.0678(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.944(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0476 |
| R Factor (All) | 0.0819 |
| Weighted R Factor (Obs) | 0.0868 |
| Weighted R Factor (All) | 0.0984 |
Citation: Shi, A. J. and Hursthouse, Michael B. and Light, Mark E. and Carniolo, S. and Gale, Phil A. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/53)
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